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NCID-ZINC06041236

 MMsINC code: MMs02519440
Type: Neutral
Formula: C17H13N3O4S
SMILES:   S(=O)(=O)(NC)c1cc\2c(NC(=O)/C/2=C\2/Nc3c(cccc3)C/2=O)cc1
InChI:   InChI=1/C17H13N3O4S/c1-18-25(23,24)9-6-7-13-11(8-9)14(17(22)20-13)15-16(21)10-4-2-3-5-12(10)19-15/h2-8,18-19H,1H3,(H,20,22)/b15-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.374 g/mol  logS: -4.17286  SlogP: 1.5663  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0417422  Sterimol/B1: 2.1763  Sterimol/B2: 2.35971  Sterimol/B3: 4.75691
  Sterimol/B4: 8.49432  Sterimol/L: 15.082 
 
 Surface and Volume Properties
  Accessible surface: 541.489  Positive charged surface: 315.125  Negative charged surface: 226.364  Volume: 298.625
  Hydrophobic surface: 345.014  Hydrophilic surface: 196.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.