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CHEMDIV-ZINC03655139

 MMsINC code: MMs00914735
Type: Neutral
Formula: C19H17ClN2OS
SMILES:   Clc1ccccc1Sc1nc2c(cccc2)c(c1)C(=O)NC(C)C
InChI:   InChI=1/C19H17ClN2OS/c1-12(2)21-19(23)14-11-18(22-16-9-5-3-7-13(14)16)24-17-10-6-4-8-15(17)20/h3-12H,1-2H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=69.8404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.877 g/mol  logS: -6.66478  SlogP: 5.1776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579725  Sterimol/B1: 3.63188  Sterimol/B2: 4.17173  Sterimol/B3: 4.55335
  Sterimol/B4: 6.77617  Sterimol/L: 16.6376 
 
 Surface and Volume Properties
  Accessible surface: 602.818  Positive charged surface: 309.504  Negative charged surface: 287.577  Volume: 331.875
  Hydrophobic surface: 493.367  Hydrophilic surface: 109.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.