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ENAMINE-ZINC03356533

 MMsINC code: MMs01393025
Type: Neutral
Formula: C14H15N3O2S
SMILES:   s1ccnc1NC(=O)CC(NC(=O)C)c1ccccc1
InChI:   InChI=1/C14H15N3O2S/c1-10(18)16-12(11-5-3-2-4-6-11)9-13(19)17-14-15-7-8-20-14/h2-8,12H,9H2,1H3,(H,16,18)(H,15,17,19)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=39.7389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.359 g/mol  logS: -2.88809  SlogP: 2.4446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845293  Sterimol/B1: 2.1992  Sterimol/B2: 3.45668  Sterimol/B3: 3.92266
  Sterimol/B4: 7.36449  Sterimol/L: 15.8818 
 
 Surface and Volume Properties
  Accessible surface: 525.765  Positive charged surface: 313.113  Negative charged surface: 212.653  Volume: 266.875
  Hydrophobic surface: 422.461  Hydrophilic surface: 103.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.