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ENAMINE-ZINC00236898

 MMsINC code: MMs01227297
Type: Neutral
Formula: C14H15N3O3S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(NC(=O)c2cccnc2)cc1
InChI:   InChI=1/C14H15N3O3S/c1-17(2)21(19,20)13-7-5-12(6-8-13)16-14(18)11-4-3-9-15-10-11/h3-10H,1-2H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.358 g/mol  logS: -2.01029  SlogP: 1.5842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451129  Sterimol/B1: 2.78295  Sterimol/B2: 2.92519  Sterimol/B3: 4.46105
  Sterimol/B4: 4.74392  Sterimol/L: 16.8799 
 
 Surface and Volume Properties
  Accessible surface: 521.422  Positive charged surface: 347.455  Negative charged surface: 173.967  Volume: 272
  Hydrophobic surface: 411.991  Hydrophilic surface: 109.431
 
 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.