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PUBCHEM-ZINC02856948

 MMsINC code: MMs02941592
Type: Neutral
Formula: C24H21N3O4S
SMILES:   S(=O)(=O)(Nc1ccccc1C(=O)Nc1cc(ccc1OC)C)c1c2ncccc2ccc1
InChI:   InChI=1/C24H21N3O4S/c1-16-12-13-21(31-2)20(15-16)26-24(28)18-9-3-4-10-19(18)27-32(29,30)22-11-5-7-17-8-6-14-25-23(17)22/h3-15,27H,1-2H3,(H,26,28)

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Potential Energy
Epot(MMFF94)=115.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.515 g/mol  logS: -6.12955  SlogP: 4.60492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262302  Sterimol/B1: 2.28676  Sterimol/B2: 4.40832  Sterimol/B3: 7.77785
  Sterimol/B4: 8.23109  Sterimol/L: 15.0016 
 
 Surface and Volume Properties
  Accessible surface: 672.711  Positive charged surface: 407.161  Negative charged surface: 261.218  Volume: 405.5
  Hydrophobic surface: 579.641  Hydrophilic surface: 93.07
 
 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.