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APOLLO-ZINC04280863

 MMsINC code: MMs00058141
Type: Neutral
Formula: C12H18N4S2
SMILES:   SC(=S)N\N=C(\NN)/c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C12H18N4S2/c1-12(2,3)9-6-4-8(5-7-9)10(14-13)15-16-11(17)18/h4-7H,13H2,1-3H3,(H,14,15)(H2,16,17,18)

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Potential Energy
Epot(MMFF94)=114.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.436 g/mol  logS: -6.11358  SlogP: 1.9133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548277  Sterimol/B1: 2.16023  Sterimol/B2: 4.46048  Sterimol/B3: 4.85087
  Sterimol/B4: 5.73658  Sterimol/L: 16.017 
 
 Surface and Volume Properties
  Accessible surface: 522.675  Positive charged surface: 285.084  Negative charged surface: 237.591  Volume: 269.625
  Hydrophobic surface: 236.545  Hydrophilic surface: 286.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.