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OTAVA-ZINC01972858

 MMsINC code: MMs02575083
Type: Neutral
Formula: C17H25N3S
SMILES:   s1c2CC(CCc2c2c1ncnc2NCCCCCC)C
InChI:   InChI=1/C17H25N3S/c1-3-4-5-6-9-18-16-15-13-8-7-12(2)10-14(13)21-17(15)20-11-19-16/h11-12H,3-10H2,1-2H3,(H,18,19,20)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=35.7076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.474 g/mol  logS: -6.33906  SlogP: 4.80824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232644  Sterimol/B1: 2.90759  Sterimol/B2: 2.98758  Sterimol/B3: 3.49276
  Sterimol/B4: 8.77604  Sterimol/L: 17.1655 
 
 Surface and Volume Properties
  Accessible surface: 588.775  Positive charged surface: 437.575  Negative charged surface: 145.537  Volume: 311
  Hydrophobic surface: 462.989  Hydrophilic surface: 125.786
 
 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.