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CHEMDIV-ZINC06806448

 MMsINC code: MMs01033784
Type: Neutral
Formula: C13H12ClNO2S
SMILES:   Clc1ccc(cc1)CNCc1sc(cc1)C(O)=O
InChI:   InChI=1/C13H12ClNO2S/c14-10-3-1-9(2-4-10)7-15-8-11-5-6-12(18-11)13(16)17/h1-6,15H,7-8H2,(H,16,17)

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Potential Energy
Epot(MMFF94)=28.4551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.763 g/mol  logS: -3.55656  SlogP: 3.9223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956962  Sterimol/B1: 2.84922  Sterimol/B2: 3.07944  Sterimol/B3: 4.59739
  Sterimol/B4: 4.73269  Sterimol/L: 16.0968 
 
 Surface and Volume Properties
  Accessible surface: 513.226  Positive charged surface: 244.513  Negative charged surface: 268.713  Volume: 249
  Hydrophobic surface: 385.812  Hydrophilic surface: 127.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.