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COMGENEX-ZINC06687556

 MMsINC code: MMs01181898
Type: Neutral
Formula: C16H20N2OS
SMILES:   s1c(cnc1NC(=O)c1ccc(cc1)CCCCC)C
InChI:   InChI=1/C16H20N2OS/c1-3-4-5-6-13-7-9-14(10-8-13)15(19)18-16-17-11-12(2)20-16/h7-11H,3-6H2,1-2H3,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=44.4084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.415 g/mol  logS: -5.67443  SlogP: 4.43649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027829  Sterimol/B1: 2.60078  Sterimol/B2: 3.02365  Sterimol/B3: 4.22902
  Sterimol/B4: 4.85796  Sterimol/L: 20.1445 
 
 Surface and Volume Properties
  Accessible surface: 572.963  Positive charged surface: 369.19  Negative charged surface: 203.772  Volume: 290.25
  Hydrophobic surface: 486.757  Hydrophilic surface: 86.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.