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CHEMBRIDGE-ZINC02879789

 MMsINC code: MMs00733140
Type: Neutral
Formula: C17H13ClN2O2S
SMILES:   Clc1c2c(sc1C(=O)NCC(=O)Nc1ccccc1)cccc2
InChI:   InChI=1/C17H13ClN2O2S/c18-15-12-8-4-5-9-13(12)23-16(15)17(22)19-10-14(21)20-11-6-2-1-3-7-11/h1-9H,10H2,(H,19,22)(H,20,21)

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Potential Energy
Epot(MMFF94)=71.9958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.822 g/mol  logS: -5.91508  SlogP: 3.9232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00976475  Sterimol/B1: 2.68471  Sterimol/B2: 2.73059  Sterimol/B3: 3.04564
  Sterimol/B4: 6.45708  Sterimol/L: 18.987 
 
 Surface and Volume Properties
  Accessible surface: 571.999  Positive charged surface: 275.924  Negative charged surface: 290.404  Volume: 302.25
  Hydrophobic surface: 486.632  Hydrophilic surface: 85.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.