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PUBCHEM-ZINC02918794

 MMsINC code: MMs02959403
Type: Neutral
Formula: C31H28N2O6S
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(OCC)=O
InChI:   InChI=1/C31H28N2O6S/c1-5-37-29(35)22-9-7-8-21(16-22)24-15-14-23(39-24)17-25-28(34)33-27(20-12-10-18(3)11-13-20)26(30(36)38-6-2)19(4)32-31(33)40-25/h7-17,27H,5-6H2,1-4H3/b25-17+/t27-/m0/s1

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Potential Energy
Epot(MMFF94)=116.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 556.639 g/mol  logS: -9.64949  SlogP: 6.39152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241322  Sterimol/B1: 2.41793  Sterimol/B2: 3.19364  Sterimol/B3: 7.87996
  Sterimol/B4: 13.1463  Sterimol/L: 16.603 
 
 Surface and Volume Properties
  Accessible surface: 819.448  Positive charged surface: 502.913  Negative charged surface: 316.536  Volume: 515.875
  Hydrophobic surface: 660.394  Hydrophilic surface: 159.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.