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CHEMBRIDGE-ZINC01180510

 MMsINC code: MMs00681977
Type: Neutral
Formula: C19H13ClN2O4S2
SMILES:   Clc1ccccc1\C=C\1/SC(=S)N(CC(=O)Nc2ccc(cc2)C(O)=O)C/1=O
InChI:   InChI=1/C19H13ClN2O4S2/c20-14-4-2-1-3-12(14)9-15-17(24)22(19(27)28-15)10-16(23)21-13-7-5-11(6-8-13)18(25)26/h1-9H,10H2,(H,21,23)(H,25,26)/b15-9-

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Potential Energy
Epot(MMFF94)=98.8746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.908 g/mol  logS: -6.93807  SlogP: 3.8781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453119  Sterimol/B1: 3.43715  Sterimol/B2: 5.10305  Sterimol/B3: 5.33893
  Sterimol/B4: 5.46262  Sterimol/L: 19.3229 
 
 Surface and Volume Properties
  Accessible surface: 656.407  Positive charged surface: 285.893  Negative charged surface: 370.515  Volume: 358.375
  Hydrophobic surface: 391.73  Hydrophilic surface: 264.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00681978
CHEMBRIDGE-ZINC01180510