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PUBCHEM-ZINC02917453

 MMsINC code: MMs02959150
Type: Neutral
Formula: C29H24N2O6S
SMILES:   S\1C=2N(C(C(C(OCC)=O)=C(N=2)C)c2ccc(cc2)C)C(=O)/C/1=C\c1oc(c
c1)-c1cc(ccc1)C(O)=O
InChI:   InChI=1/C29H24N2O6S/c1-4-36-28(35)24-17(3)30-29-31(25(24)18-10-8-16(2)9-11-18)26(32)23(38-29)15-21-12-13-22(37-21)19-6-5-7-20(14-19)27(33)34/h5-15,25H,4H2,1-3H3,(H,33,34)/b23-15-/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.585 g/mol  logS: -8.90995  SlogP: 5.91302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580356  Sterimol/B1: 2.45914  Sterimol/B2: 5.40972  Sterimol/B3: 5.82162
  Sterimol/B4: 6.64069  Sterimol/L: 20.9903 
 
 Surface and Volume Properties
  Accessible surface: 798.131  Positive charged surface: 466.304  Negative charged surface: 331.827  Volume: 480.625
  Hydrophobic surface: 591.72  Hydrophilic surface: 206.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02959151
PUBCHEM-ZINC02917453