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ENAMINE-ZINC03244308

 MMsINC code: MMs01326634
Type: Neutral
Formula: C17H14ClN3OS
SMILES:   Clc1ccccc1CNC(=O)CSc1ncnc2c1cccc2
InChI:   InChI=1/C17H14ClN3OS/c18-14-7-3-1-5-12(14)9-19-16(22)10-23-17-13-6-2-4-8-15(13)20-11-21-17/h1-8,11H,9-10H2,(H,19,22)

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Potential Energy
Epot(MMFF94)=53.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.838 g/mol  logS: -6.14184  SlogP: 3.9581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032257  Sterimol/B1: 2.41522  Sterimol/B2: 4.32076  Sterimol/B3: 4.72979
  Sterimol/B4: 5.91796  Sterimol/L: 18.9712 
 
 Surface and Volume Properties
  Accessible surface: 589.964  Positive charged surface: 315.566  Negative charged surface: 268.704  Volume: 308.625
  Hydrophobic surface: 445.757  Hydrophilic surface: 144.207
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.