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CHEMDIV-ZINC05036632

 MMsINC code: MMs00982288
Type: Neutral
Formula: C19H21ClN2OS
SMILES:   Clc1sc2cc(n(c2c1)CC)C(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C19H21ClN2OS/c1-3-22-15-12-18(20)24-17(15)11-16(22)19(23)21-13(2)9-10-14-7-5-4-6-8-14/h4-8,11-13H,3,9-10H2,1-2H3,(H,21,23)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=33.5928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.909 g/mol  logS: -5.2215  SlogP: 5.39357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636631  Sterimol/B1: 2.9358  Sterimol/B2: 3.07842  Sterimol/B3: 4.64
  Sterimol/B4: 7.96112  Sterimol/L: 18.1787 
 
 Surface and Volume Properties
  Accessible surface: 636.066  Positive charged surface: 326.902  Negative charged surface: 309.164  Volume: 344.875
  Hydrophobic surface: 569.935  Hydrophilic surface: 66.131
 
 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.