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OTAVA-ZINC01291038

 MMsINC code: MMs02560417
Type: Neutral
Formula: C18H19N3S
SMILES:   s1c2CC(CCc2c2c1ncnc2Nc1ccc(cc1)C)C
InChI:   InChI=1/C18H19N3S/c1-11-3-6-13(7-4-11)21-17-16-14-8-5-12(2)9-15(14)22-18(16)20-10-19-17/h3-4,6-7,10,12H,5,8-9H2,1-2H3,(H,19,20,21)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=74.7886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.437 g/mol  logS: -6.5622  SlogP: 4.86806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291649  Sterimol/B1: 2.81704  Sterimol/B2: 3.01555  Sterimol/B3: 3.09575
  Sterimol/B4: 6.93519  Sterimol/L: 16.4215 
 
 Surface and Volume Properties
  Accessible surface: 548.636  Positive charged surface: 352.827  Negative charged surface: 190.25  Volume: 300.625
  Hydrophobic surface: 458.433  Hydrophilic surface: 90.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.