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COMGENEX-ZINC00258120

 MMsINC code: MMs01121486
Type: Neutral
Formula: C17H19N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1cc(ccc1)C)CC1CC1
InChI:   InChI=1/C17H19N3O2S/c1-12-3-2-4-14(9-12)16(22)20(10-13-5-6-13)11-15(21)19-17-18-7-8-23-17/h2-4,7-9,13H,5-6,10-11H2,1H3,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=95.1136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.424 g/mol  logS: -3.99545  SlogP: 2.94242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938357  Sterimol/B1: 2.58003  Sterimol/B2: 3.21106  Sterimol/B3: 3.92321
  Sterimol/B4: 10.4836  Sterimol/L: 14.7034 
 
 Surface and Volume Properties
  Accessible surface: 582.979  Positive charged surface: 353.435  Negative charged surface: 229.544  Volume: 313.125
  Hydrophobic surface: 453.237  Hydrophilic surface: 129.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.