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ENAMINE-ZINC03342090

 MMsINC code: MMs01383715
Type: Neutral
Formula: C12H14N6OS2
SMILES:   s1c2N=C(NC(=O)c2c(C)c1C)C(Sc1nnnn1C)C
InChI:   InChI=1/C12H14N6OS2/c1-5-6(2)20-11-8(5)10(19)13-9(14-11)7(3)21-12-15-16-17-18(12)4/h7H,1-4H3,(H,13,14,19)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=45.7604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.417 g/mol  logS: -4.2196  SlogP: 2.20184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446162  Sterimol/B1: 2.54355  Sterimol/B2: 3.42483  Sterimol/B3: 4.39046
  Sterimol/B4: 5.28825  Sterimol/L: 15.9011 
 
 Surface and Volume Properties
  Accessible surface: 531.444  Positive charged surface: 285.025  Negative charged surface: 212.429  Volume: 275.75
  Hydrophobic surface: 372.954  Hydrophilic surface: 158.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.