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ASINEX-ZINC00043051

 MMsINC code: MMs00063171
Type: Neutral
Formula: C17H14ClNOS
SMILES:   Clc1c2c(sc1C(=O)Nc1ccc(cc1C)C)cccc2
InChI:   InChI=1/C17H14ClNOS/c1-10-7-8-13(11(2)9-10)19-17(20)16-15(18)12-5-3-4-6-14(12)21-16/h3-9H,1-2H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=70.1921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.824 g/mol  logS: -6.3769  SlogP: 5.42384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138808  Sterimol/B1: 2.65783  Sterimol/B2: 2.78814  Sterimol/B3: 4.07171
  Sterimol/B4: 5.2976  Sterimol/L: 17.0797 
 
 Surface and Volume Properties
  Accessible surface: 545.121  Positive charged surface: 260.971  Negative charged surface: 279.315  Volume: 289.5
  Hydrophobic surface: 518.37  Hydrophilic surface: 26.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.