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CHEMDIV-ZINC05070180

 MMsINC code: MMs00987515
Type: Neutral
Formula: C17H18ClNOS
SMILES:   Clc1cccc(NC(=O)c2c3CCC(Cc3sc2)C)c1C
InChI:   InChI=1/C17H18ClNOS/c1-10-6-7-12-13(9-21-16(12)8-10)17(20)19-15-5-3-4-14(18)11(15)2/h3-5,9-10H,6-8H2,1-2H3,(H,19,20)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=65.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.856 g/mol  logS: -5.50741  SlogP: 5.08696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312772  Sterimol/B1: 2.54439  Sterimol/B2: 3.18613  Sterimol/B3: 3.48444
  Sterimol/B4: 6.70524  Sterimol/L: 16.8862 
 
 Surface and Volume Properties
  Accessible surface: 541.193  Positive charged surface: 294.025  Negative charged surface: 247.168  Volume: 298.75
  Hydrophobic surface: 497.262  Hydrophilic surface: 43.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.