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PUBCHEM-ZINC02519940

 MMsINC code: MMs02892097
Type: Neutral
Formula: C24H19N3O4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(=O)N\N=C\c1c2c(ccc1O)cccc2)c1ccccc1
InChI:   InChI=1/C24H19N3O4S/c28-23-15-12-17-6-4-5-9-21(17)22(23)16-25-26-24(29)18-10-13-19(14-11-18)27-32(30,31)20-7-2-1-3-8-20/h1-16,27-28H,(H,26,29)/b25-16+

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Potential Energy
Epot(MMFF94)=120.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.499 g/mol  logS: -6.71592  SlogP: 4.1101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477473  Sterimol/B1: 2.65914  Sterimol/B2: 3.08198  Sterimol/B3: 5.69649
  Sterimol/B4: 6.77599  Sterimol/L: 20.8135 
 
 Surface and Volume Properties
  Accessible surface: 712.941  Positive charged surface: 375.577  Negative charged surface: 325.743  Volume: 401.5
  Hydrophobic surface: 526.968  Hydrophilic surface: 185.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.