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COMGENEX-ZINC06687661

 MMsINC code: MMs01182011
Type: Neutral
Formula: C15H18N2OS
SMILES:   s1c(cnc1NC(=O)c1ccc(cc1)CCCC)C
InChI:   InChI=1/C15H18N2OS/c1-3-4-5-12-6-8-13(9-7-12)14(18)17-15-16-10-11(2)19-15/h6-10H,3-5H2,1-2H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=44.4293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.388 g/mol  logS: -5.15921  SlogP: 4.04639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300904  Sterimol/B1: 2.2453  Sterimol/B2: 2.98287  Sterimol/B3: 4.60287
  Sterimol/B4: 4.83682  Sterimol/L: 19.1545 
 
 Surface and Volume Properties
  Accessible surface: 550.006  Positive charged surface: 342.548  Negative charged surface: 207.457  Volume: 273.25
  Hydrophobic surface: 463.951  Hydrophilic surface: 86.055
 
 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.