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PUBCHEM-ZINC06528398

 MMsINC code: MMs03784195
Type: Neutral
Formula: C20H15N3O4S
SMILES:   S1(=O)(=O)Cc2cc(\N=C\c3c4cc(ccc4[nH]c3O)-c3ocnc3)ccc2C1
InChI:   InChI=1/C20H15N3O4S/c24-20-17(7-22-15-3-1-13-9-28(25,26)10-14(13)5-15)16-6-12(2-4-18(16)23-20)19-8-21-11-27-19/h1-8,11,23-24H,9-10H2/b22-7+

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Potential Energy
Epot(MMFF94)=92.4138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.423 g/mol  logS: -4.96567  SlogP: 4.2403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303718  Sterimol/B1: 3.52976  Sterimol/B2: 3.782  Sterimol/B3: 4.8069
  Sterimol/B4: 7.17568  Sterimol/L: 18.6905 
 
 Surface and Volume Properties
  Accessible surface: 635.777  Positive charged surface: 375.994  Negative charged surface: 253.696  Volume: 339.75
  Hydrophobic surface: 404.546  Hydrophilic surface: 231.231
 
 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.