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COMGENEX-ZINC06677668

 MMsINC code: MMs01180163
Type: Neutral
Formula: C17H18N4OS
SMILES:   s1ccnc1CN(C(=O)c1n(cnc1)C)CCc1ccccc1
InChI:   InChI=1/C17H18N4OS/c1-20-13-18-11-15(20)17(22)21(12-16-19-8-10-23-16)9-7-14-5-3-2-4-6-14/h2-6,8,10-11,13H,7,9,12H2,1H3

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Potential Energy
Epot(MMFF94)=122.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.424 g/mol  logS: -2.37489  SlogP: 3.38727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739563  Sterimol/B1: 2.0957  Sterimol/B2: 3.23718  Sterimol/B3: 3.73229
  Sterimol/B4: 10.2123  Sterimol/L: 15.4817 
 
 Surface and Volume Properties
  Accessible surface: 559.949  Positive charged surface: 374.418  Negative charged surface: 185.531  Volume: 308.875
  Hydrophobic surface: 499.054  Hydrophilic surface: 60.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.