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PUBCHEM-ZINC05899430

 MMsINC code: MMs03435239
Type: Neutral
Formula: C16H13ClN2O3S2
SMILES:   Clc1ccc(SCC(=O)NC(=S)Nc2ccccc2C(O)=O)cc1
InChI:   InChI=1/C16H13ClN2O3S2/c17-10-5-7-11(8-6-10)24-9-14(20)19-16(23)18-13-4-2-1-3-12(13)15(21)22/h1-8H,9H2,(H,21,22)(H2,18,19,20,23)

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Potential Energy
Epot(MMFF94)=133.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.876 g/mol  logS: -6.56989  SlogP: 3.6435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133179  Sterimol/B1: 2.63727  Sterimol/B2: 3.05741  Sterimol/B3: 3.34654
  Sterimol/B4: 6.31977  Sterimol/L: 19.8685 
 
 Surface and Volume Properties
  Accessible surface: 601.456  Positive charged surface: 279.926  Negative charged surface: 321.53  Volume: 318.5
  Hydrophobic surface: 378.441  Hydrophilic surface: 223.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03435240
PUBCHEM-ZINC05899430