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ENAMINE-ZINC04501105

 MMsINC code: MMs01543572
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-/m0/s1

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Potential Energy
Epot(MMFF94)=74.3722 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: 0.155911  Sterimol/B1: 2.32264  Sterimol/B2: 3.33139  Sterimol/B3: 5.59689
  Sterimol/B4: 5.7248  Sterimol/L: 13.3391 
 
 Surface and Volume Properties
  Accessible surface: 464.686  Positive charged surface: 267.038  Negative charged surface: 197.648  Volume: 242.25
  Hydrophobic surface: 290.334  Hydrophilic surface: 174.352
 
 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.