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CHEMBRIDGE-ZINC00449293

 MMsINC code: MMs00618159
Type: Neutral
Formula: C17H19N3O2S
SMILES:   s1ccnc1NC(=O)c1ccc(NC(=O)C2CCCCC2)cc1
InChI:   InChI=1/C17H19N3O2S/c21-15(12-4-2-1-3-5-12)19-14-8-6-13(7-9-14)16(22)20-17-18-10-11-23-17/h6-12H,1-5H2,(H,19,21)(H,18,20,22)

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Potential Energy
Epot(MMFF94)=67.2049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.424 g/mol  logS: -4.88285  SlogP: 3.9142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188079  Sterimol/B1: 2.49536  Sterimol/B2: 2.5348  Sterimol/B3: 3.78319
  Sterimol/B4: 5.3131  Sterimol/L: 19.9743 
 
 Surface and Volume Properties
  Accessible surface: 580.76  Positive charged surface: 371.776  Negative charged surface: 208.984  Volume: 307.625
  Hydrophobic surface: 477.862  Hydrophilic surface: 102.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.