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PUBCHEM-ZINC03119145

 MMsINC code: MMs02996210
Type: Neutral
Formula: C16H13ClN2O2S3
SMILES:   Clc1ccc(S(=O)(=NC(=O)CSc2sc3c(n2)cccc3)C)cc1
InChI:   InChI=1/C16H13ClN2O2S3/c1-24(21,12-8-6-11(17)7-9-12)19-15(20)10-22-16-18-13-4-2-3-5-14(13)23-16/h2-9H,10H2,1H3/t24-/m1/s1

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Potential Energy
Epot(MMFF94)=71.4666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.943 g/mol  logS: -6.69043  SlogP: 4.8304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288653  Sterimol/B1: 2.19993  Sterimol/B2: 2.47435  Sterimol/B3: 4.31287
  Sterimol/B4: 8.7486  Sterimol/L: 18.2048 
 
 Surface and Volume Properties
  Accessible surface: 614.08  Positive charged surface: 248.496  Negative charged surface: 365.584  Volume: 328.25
  Hydrophobic surface: 477.967  Hydrophilic surface: 136.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 0
  Chiral centers: 1
 
 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.