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IFLAB-ZINC05184629

 MMsINC code: MMs02079221
Type: Neutral
Formula: C16H13N3O3S2
SMILES:   s1ccnc1NC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1
InChI:   InChI=1/C16H13N3O3S2/c20-15(18-16-17-9-10-23-16)12-5-4-6-13(11-12)19-24(21,22)14-7-2-1-3-8-14/h1-11,19H,(H,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.43 g/mol  logS: -4.48808  SlogP: 3.1962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116735  Sterimol/B1: 2.43348  Sterimol/B2: 3.2014  Sterimol/B3: 5.08083
  Sterimol/B4: 7.44727  Sterimol/L: 15.6025 
 
 Surface and Volume Properties
  Accessible surface: 563.112  Positive charged surface: 285.338  Negative charged surface: 277.775  Volume: 303.625
  Hydrophobic surface: 415.771  Hydrophilic surface: 147.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.