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CHEMBRIDGE-ZINC00455032

 MMsINC code: MMs00620348
Type: Neutral
Formula: C14H15N3O2S
SMILES:   s1ccnc1NC(=O)c1ccc(NC(=O)CCC)cc1
InChI:   InChI=1/C14H15N3O2S/c1-2-3-12(18)16-11-6-4-10(5-7-11)13(19)17-14-15-8-9-20-14/h4-9H,2-3H2,1H3,(H,16,18)(H,15,17,19)

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Potential Energy
Epot(MMFF94)=59.5066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.359 g/mol  logS: -3.75268  SlogP: 3.134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103091  Sterimol/B1: 2.77466  Sterimol/B2: 2.8731  Sterimol/B3: 2.92527
  Sterimol/B4: 5.63002  Sterimol/L: 18.9566 
 
 Surface and Volume Properties
  Accessible surface: 532.435  Positive charged surface: 329.831  Negative charged surface: 202.604  Volume: 268.5
  Hydrophobic surface: 397.551  Hydrophilic surface: 134.884
 
 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.