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ENAMINE-ZINC02625290

 MMsINC code: MMs01258290
Type: Neutral
Formula: C17H13ClN4OS2
SMILES:   Clc1cc(NC(=O)CSc2ncnc3sc(cc23)CC)c(cc1)C#N
InChI:   InChI=1/C17H13ClN4OS2/c1-2-12-6-13-16(20-9-21-17(13)25-12)24-8-15(23)22-14-5-11(18)4-3-10(14)7-19/h3-6,9H,2,8H2,1H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=72.4483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.903 g/mol  logS: -7.48214  SlogP: 4.50955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266864  Sterimol/B1: 2.44456  Sterimol/B2: 3.72774  Sterimol/B3: 4.51749
  Sterimol/B4: 8.01223  Sterimol/L: 17.5564 
 
 Surface and Volume Properties
  Accessible surface: 626.744  Positive charged surface: 322.101  Negative charged surface: 299.165  Volume: 332.5
  Hydrophobic surface: 398.506  Hydrophilic surface: 228.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.