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ENAMINE-ZINC03498971

 MMsINC code: MMs01475630
Type: Neutral
Formula: C13H13ClN4S
SMILES:   Clc1ccc(cc1)-c1nnc(SC(C#N)C)n1CC
InChI:   InChI=1/C13H13ClN4S/c1-3-18-12(10-4-6-11(14)7-5-10)16-17-13(18)19-9(2)8-15/h4-7,9H,3H2,1-2H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=51.2034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.794 g/mol  logS: -5.95227  SlogP: 3.88898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481352  Sterimol/B1: 2.51008  Sterimol/B2: 2.57847  Sterimol/B3: 3.5303
  Sterimol/B4: 6.85084  Sterimol/L: 17.1438 
 
 Surface and Volume Properties
  Accessible surface: 503.31  Positive charged surface: 240.569  Negative charged surface: 262.741  Volume: 266.125
  Hydrophobic surface: 334.582  Hydrophilic surface: 168.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.