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NCID-ZINC06041237

 MMsINC code: MMs02519441
Type: Neutral
Formula: C18H15N3O4S
SMILES:   S(=O)(=O)(N(C)C)c1cc\2c(NC(=O)/C/2=C\2/Nc3c(cccc3)C/2=O)cc1
InChI:   InChI=1/C18H15N3O4S/c1-21(2)26(24,25)10-7-8-14-12(9-10)15(18(23)20-14)16-17(22)11-5-3-4-6-13(11)19-16/h3-9,19H,1-2H3,(H,20,23)/b16-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.401 g/mol  logS: -4.24844  SlogP: 1.9085  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0378448  Sterimol/B1: 2.22901  Sterimol/B2: 2.53778  Sterimol/B3: 4.46963
  Sterimol/B4: 8.7402  Sterimol/L: 16.0388 
 
 Surface and Volume Properties
  Accessible surface: 574.047  Positive charged surface: 359.908  Negative charged surface: 214.138  Volume: 319.375
  Hydrophobic surface: 407.258  Hydrophilic surface: 166.789
 
 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.