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OTAVA-ZINC05552210

 MMsINC code: MMs02600877
Type: Neutral
Formula: C17H25N3OS
SMILES:   S\1\C(=C/c2n(ccc2)C)\C(=O)N(CCCC)/C/1=N/CCCC
InChI:   InChI=1/C17H25N3OS/c1-4-6-10-18-17-20(12-7-5-2)16(21)15(22-17)13-14-9-8-11-19(14)3/h8-9,11,13H,4-7,10,12H2,1-3H3/b15-13+,18-17-

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Potential Energy
Epot(MMFF94)=29.0403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.473 g/mol  logS: -3.65799  SlogP: 4.2568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103958  Sterimol/B1: 3.0531  Sterimol/B2: 3.67337  Sterimol/B3: 4.89077
  Sterimol/B4: 8.7291  Sterimol/L: 16.8988 
 
 Surface and Volume Properties
  Accessible surface: 610.878  Positive charged surface: 432.116  Negative charged surface: 178.762  Volume: 329.75
  Hydrophobic surface: 490.409  Hydrophilic surface: 120.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.