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PUBCHEM-ZINC00311110

 MMsINC code: MMs02652547
Type: Neutral
Formula: C15H11ClN2O3S
SMILES:   Clc1cc(ccc1)C(=O)NC(=S)Nc1ccc(cc1)C(O)=O
InChI:   InChI=1/C15H11ClN2O3S/c16-11-3-1-2-10(8-11)13(19)18-15(22)17-12-6-4-9(5-7-12)14(20)21/h1-8H,(H,20,21)(H2,17,18,19,22)

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Potential Energy
Epot(MMFF94)=115.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.783 g/mol  logS: -5.52205  SlogP: 3.165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144778  Sterimol/B1: 2.74784  Sterimol/B2: 2.7678  Sterimol/B3: 3.27018
  Sterimol/B4: 5.84805  Sterimol/L: 18.021 
 
 Surface and Volume Properties
  Accessible surface: 546.029  Positive charged surface: 246.853  Negative charged surface: 299.175  Volume: 281.5
  Hydrophobic surface: 340.113  Hydrophilic surface: 205.916
 
 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


MMs02652548
PUBCHEM-ZINC00311110