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ENAMINE-ZINC06650476

 MMsINC code: MMs01691377
Type: Neutral
Formula: C16H13ClN4OS
SMILES:   Clc1cc(NC(=O)c2sc3CCCc3c2)c(-n2ncnc2)cc1
InChI:   InChI=1/C16H13ClN4OS/c17-11-4-5-13(21-9-18-8-19-21)12(7-11)20-16(22)15-6-10-2-1-3-14(10)23-15/h4-9H,1-3H2,(H,20,22)

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Potential Energy
Epot(MMFF94)=88.2504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.826 g/mol  logS: -4.78579  SlogP: 3.72314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227892  Sterimol/B1: 3.05754  Sterimol/B2: 3.17377  Sterimol/B3: 4.64088
  Sterimol/B4: 7.29949  Sterimol/L: 15.8177 
 
 Surface and Volume Properties
  Accessible surface: 553.555  Positive charged surface: 314.692  Negative charged surface: 238.863  Volume: 296.875
  Hydrophobic surface: 460.946  Hydrophilic surface: 92.609
 
 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.