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PUBCHEM-ZINC02915155

 MMsINC code: MMs02958707
Type: Neutral
Formula: C28H23ClN2O4S
SMILES:   Clc1ccc(cc1)-c1oc(cc1)\C=C/1\SC=2N(C(C(C(OCC)=O)=C(N=2)C)c2c
cc(cc2)C)C\1=O
InChI:   InChI=1/C28H23ClN2O4S/c1-4-34-27(33)24-17(3)30-28-31(25(24)19-7-5-16(2)6-8-19)26(32)23(36-28)15-21-13-14-22(35-21)18-9-11-20(29)12-10-18/h5-15,25H,4H2,1-3H3/b23-15-/t25-/m1/s1

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Potential Energy
Epot(MMFF94)=89.7117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.021 g/mol  logS: -9.67484  SlogP: 6.86822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585461  Sterimol/B1: 2.48538  Sterimol/B2: 5.56646  Sterimol/B3: 5.69117
  Sterimol/B4: 6.34575  Sterimol/L: 21.3747 
 
 Surface and Volume Properties
  Accessible surface: 778.61  Positive charged surface: 418.996  Negative charged surface: 359.615  Volume: 470.125
  Hydrophobic surface: 664.854  Hydrophilic surface: 113.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.