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PUBCHEM-ZINC05416951

 MMsINC code: MMs03262414
Type: Neutral
Formula: C13H13N3O2S
SMILES:   s1ccnc1NC(=O)c1ccc(NC(=O)CC)cc1
InChI:   InChI=1/C13H13N3O2S/c1-2-11(17)15-10-5-3-9(4-6-10)12(18)16-13-14-7-8-19-13/h3-8H,2H2,1H3,(H,15,17)(H,14,16,18)

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Potential Energy
Epot(MMFF94)=59.5711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.332 g/mol  logS: -3.23746  SlogP: 2.7439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106117  Sterimol/B1: 2.33741  Sterimol/B2: 2.55134  Sterimol/B3: 3.10566
  Sterimol/B4: 5.88406  Sterimol/L: 17.985 
 
 Surface and Volume Properties
  Accessible surface: 508.82  Positive charged surface: 303.603  Negative charged surface: 205.216  Volume: 248.25
  Hydrophobic surface: 371.998  Hydrophilic surface: 136.822
 
 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.