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ENAMINE-ZINC03451687

 MMsINC code: MMs01451081
Type: Neutral
Formula: C13H13N3O2S
SMILES:   s1cc(nc1NC(=O)c1cc(NC(=O)C)ccc1)C
InChI:   InChI=1/C13H13N3O2S/c1-8-7-19-13(14-8)16-12(18)10-4-3-5-11(6-10)15-9(2)17/h3-7H,1-2H3,(H,15,17)(H,14,16,18)

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Potential Energy
Epot(MMFF94)=60.0307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.332 g/mol  logS: -3.34908  SlogP: 2.66222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00862546  Sterimol/B1: 2.48844  Sterimol/B2: 2.59516  Sterimol/B3: 4.30971
  Sterimol/B4: 5.3641  Sterimol/L: 16.5982 
 
 Surface and Volume Properties
  Accessible surface: 502.467  Positive charged surface: 278.334  Negative charged surface: 224.133  Volume: 251.875
  Hydrophobic surface: 386.365  Hydrophilic surface: 116.102
 
 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.