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ENAMINE-ZINC04501106

 MMsINC code: MMs01543573
Type: Neutral
Formula: C12H14N4OS
SMILES:   S(C(C(=O)N)C)c1nncn1-c1ccccc1C
InChI:   InChI=1/C12H14N4OS/c1-8-5-3-4-6-10(8)16-7-14-15-12(16)18-9(2)11(13)17/h3-7,9H,1-2H3,(H2,13,17)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=74.3774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.337 g/mol  logS: -4.09063  SlogP: 1.54162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141121  Sterimol/B1: 2.1081  Sterimol/B2: 2.66417  Sterimol/B3: 5.3077
  Sterimol/B4: 5.96519  Sterimol/L: 13.2881 
 
 Surface and Volume Properties
  Accessible surface: 473.087  Positive charged surface: 273.377  Negative charged surface: 199.709  Volume: 241.625
  Hydrophobic surface: 298.969  Hydrophilic surface: 174.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.