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CHEMDIV-ZINC06938145

 MMsINC code: MMs01065338
Type: Neutral
Formula: C19H16ClN3OS
SMILES:   Clc1cc(NC(=O)c2cnc(SC)nc2-c2ccccc2)ccc1C
InChI:   InChI=1/C19H16ClN3OS/c1-12-8-9-14(10-16(12)20)22-18(24)15-11-21-19(25-2)23-17(15)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=94.5603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.876 g/mol  logS: -7.17081  SlogP: 5.07962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463947  Sterimol/B1: 3.40518  Sterimol/B2: 3.78023  Sterimol/B3: 4.31573
  Sterimol/B4: 7.65416  Sterimol/L: 16.8598 
 
 Surface and Volume Properties
  Accessible surface: 619.216  Positive charged surface: 328.42  Negative charged surface: 288.85  Volume: 337.625
  Hydrophobic surface: 534.125  Hydrophilic surface: 85.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.