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CHEMBRIDGE-ZINC01096055

 MMsINC code: MMs00660216
Type: Neutral
Formula: C19H17ClN2OS
SMILES:   Clc1c2c(sc1C(=O)Nc1ccccc1N1CCCC1)cccc2
InChI:   InChI=1/C19H17ClN2OS/c20-17-13-7-1-4-10-16(13)24-18(17)19(23)21-14-8-2-3-9-15(14)22-11-5-6-12-22/h1-4,7-10H,5-6,11-12H2,(H,21,23)

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Potential Energy
Epot(MMFF94)=132.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.877 g/mol  logS: -6.2223  SlogP: 5.4072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402398  Sterimol/B1: 3.3609  Sterimol/B2: 3.38375  Sterimol/B3: 4.52112
  Sterimol/B4: 6.25826  Sterimol/L: 16.2385 
 
 Surface and Volume Properties
  Accessible surface: 591.566  Positive charged surface: 326.464  Negative charged surface: 259.966  Volume: 326.25
  Hydrophobic surface: 551.089  Hydrophilic surface: 40.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.