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OTAVA-ZINC05375646

 MMsINC code: MMs02595401
Type: Neutral
Formula: C15H20N2OS
SMILES:   S1\C(\NC(=O)C1CC)=N/c1ccc(cc1)CCCC
InChI:   InChI=1/C15H20N2OS/c1-3-5-6-11-7-9-12(10-8-11)16-15-17-14(18)13(4-2)19-15/h7-10,13H,3-6H2,1-2H3,(H,16,17,18)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=23.2796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.404 g/mol  logS: -5.81429  SlogP: 3.65827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037773  Sterimol/B1: 2.36355  Sterimol/B2: 4.09093  Sterimol/B3: 4.25631
  Sterimol/B4: 5.56689  Sterimol/L: 16.9529 
 
 Surface and Volume Properties
  Accessible surface: 545.907  Positive charged surface: 357.005  Negative charged surface: 188.902  Volume: 277.125
  Hydrophobic surface: 383.533  Hydrophilic surface: 162.374
 
 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.