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APOLLO-ZINC00115094

 MMsINC code: MMs00042954
Type: Neutral
Formula: C12H15N3S
SMILES:   S=C1NC(=NN1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C12H15N3S/c1-12(2,3)9-6-4-8(5-7-9)10-13-11(16)15-14-10/h4-7H,1-3H3,(H2,13,14,15,16)

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Potential Energy
Epot(MMFF94)=61.9109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.339 g/mol  logS: -5.18804  SlogP: 2.1234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596661  Sterimol/B1: 2.37488  Sterimol/B2: 3.11054  Sterimol/B3: 4.3529
  Sterimol/B4: 4.87436  Sterimol/L: 14.7425 
 
 Surface and Volume Properties
  Accessible surface: 451.83  Positive charged surface: 242.387  Negative charged surface: 209.444  Volume: 231.125
  Hydrophobic surface: 228.909  Hydrophilic surface: 222.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.