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CHEMDIV-ZINC06798787

 MMsINC code: MMs01027147
Type: Neutral
Formula: C19H19ClN2OS
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)NC(CC)C)cccc3)cc1
InChI:   InChI=1/C19H19ClN2OS/c1-3-12(2)21-19(23)17-18(15-6-4-5-7-16(15)22-17)24-14-10-8-13(20)9-11-14/h4-12,22H,3H2,1-2H3,(H,21,23)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=48.1782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.893 g/mol  logS: -6.40957  SlogP: 5.5008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180783  Sterimol/B1: 2.42457  Sterimol/B2: 6.22084  Sterimol/B3: 6.58793
  Sterimol/B4: 6.61245  Sterimol/L: 13.6804 
 
 Surface and Volume Properties
  Accessible surface: 615.828  Positive charged surface: 319.465  Negative charged surface: 293.556  Volume: 337.125
  Hydrophobic surface: 532.533  Hydrophilic surface: 83.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.