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ENAMINE-ZINC00145458

 MMsINC code: MMs01225531
Type: Neutral
Formula: C14H11N3O3S2
SMILES:   s1c2cc(S(=O)(=O)C)ccc2nc1NC(=O)c1ccncc1
InChI:   InChI=1/C14H11N3O3S2/c1-22(19,20)10-2-3-11-12(8-10)21-14(16-11)17-13(18)9-4-6-15-7-5-9/h2-8H,1H3,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.392 g/mol  logS: -3.52427  SlogP: 2.3471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183262  Sterimol/B1: 2.01524  Sterimol/B2: 3.82651  Sterimol/B3: 4.1949
  Sterimol/B4: 4.3823  Sterimol/L: 17.7954 
 
 Surface and Volume Properties
  Accessible surface: 531.188  Positive charged surface: 284.006  Negative charged surface: 247.182  Volume: 276.125
  Hydrophobic surface: 378.134  Hydrophilic surface: 153.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.