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NCID-ZINC01607929

 MMsINC code: MMs02259547
Type: Neutral
Formula: C13H17N3O3S
SMILES:   S(=O)(=O)(\N=C\N1CCCC1)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C13H17N3O3S/c1-11(17)15-12-4-6-13(7-5-12)20(18,19)14-10-16-8-2-3-9-16/h4-7,10H,2-3,8-9H2,1H3,(H,15,17)/b14-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.363 g/mol  logS: -2.45695  SlogP: 1.4578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548519  Sterimol/B1: 3.05101  Sterimol/B2: 3.33294  Sterimol/B3: 4.29266
  Sterimol/B4: 5.57973  Sterimol/L: 17.6018 
 
 Surface and Volume Properties
  Accessible surface: 543.449  Positive charged surface: 353.677  Negative charged surface: 189.772  Volume: 266
  Hydrophobic surface: 399.165  Hydrophilic surface: 144.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.