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CHEMDIV-ZINC06804716

 MMsINC code: MMs01031905
Type: Neutral
Formula: C17H17ClN2OS
SMILES:   Clc1sc2cc(n(c2c1)CC)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C17H17ClN2OS/c1-3-20-13-10-16(18)22-15(13)9-14(20)17(21)19-11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,21)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=32.4854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.855 g/mol  logS: -4.95826  SlogP: 5.229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729177  Sterimol/B1: 2.25156  Sterimol/B2: 2.52511  Sterimol/B3: 5.19003
  Sterimol/B4: 7.77808  Sterimol/L: 16.7571 
 
 Surface and Volume Properties
  Accessible surface: 579.26  Positive charged surface: 280.841  Negative charged surface: 298.418  Volume: 307.875
  Hydrophobic surface: 513.046  Hydrophilic surface: 66.214
 
 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.