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ASINEX-ZINC00186003

 MMsINC code: MMs00087568
Type: Neutral
Formula: C17H14ClNOS
SMILES:   Clc1c2c(sc1C(=O)Nc1cc(ccc1)C)cc(cc2)C
InChI:   InChI=1/C17H14ClNOS/c1-10-4-3-5-12(8-10)19-17(20)16-15(18)13-7-6-11(2)9-14(13)21-16/h3-9H,1-2H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=66.1631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.824 g/mol  logS: -6.69035  SlogP: 5.42384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144741  Sterimol/B1: 2.14356  Sterimol/B2: 2.40076  Sterimol/B3: 3.28785
  Sterimol/B4: 6.58032  Sterimol/L: 17.664 
 
 Surface and Volume Properties
  Accessible surface: 542.831  Positive charged surface: 264.142  Negative charged surface: 273.419  Volume: 289.125
  Hydrophobic surface: 510.602  Hydrophilic surface: 32.229
 
 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.