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PUBCHEM-ZINC00570128

 MMsINC code: MMs02706291
Type: Neutral
Formula: C16H13ClN2O3S
SMILES:   Clc1cc(ccc1C)C(=O)NC(=S)Nc1ccc(cc1)C(O)=O
InChI:   InChI=1/C16H13ClN2O3S/c1-9-2-3-11(8-13(9)17)14(20)19-16(23)18-12-6-4-10(5-7-12)15(21)22/h2-8H,1H3,(H,21,22)(H2,18,19,20,23)

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Potential Energy
Epot(MMFF94)=122.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.81 g/mol  logS: -5.68252  SlogP: 3.47342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133486  Sterimol/B1: 2.68403  Sterimol/B2: 3.23683  Sterimol/B3: 4.241
  Sterimol/B4: 4.33638  Sterimol/L: 19.016 
 
 Surface and Volume Properties
  Accessible surface: 572.531  Positive charged surface: 273.042  Negative charged surface: 299.49  Volume: 299.25
  Hydrophobic surface: 367.906  Hydrophilic surface: 204.625
 
 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


MMs02706292
PUBCHEM-ZINC00570128