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PUBCHEM-ZINC05850198

 MMsINC code: MMs03416316
Type: Neutral
Formula: C17H15N3O4S2
SMILES:   s1c(ccc1S(=O)(=O)N(C)c1ccc(cc1)C(=O)NO)-c1ncccc1
InChI:   InChI=1/C17H15N3O4S2/c1-20(13-7-5-12(6-8-13)17(21)19-22)26(23,24)16-10-9-15(25-16)14-4-2-3-11-18-14/h2-11,22H,1H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.456 g/mol  logS: -4.24866  SlogP: 2.7542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05485  Sterimol/B1: 2.32448  Sterimol/B2: 2.52876  Sterimol/B3: 5.02448
  Sterimol/B4: 8.97649  Sterimol/L: 17.6938 
 
 Surface and Volume Properties
  Accessible surface: 601.376  Positive charged surface: 312.557  Negative charged surface: 288.819  Volume: 327.25
  Hydrophobic surface: 406.399  Hydrophilic surface: 194.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.