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PUBCHEM-ZINC03145004

 MMsINC code: MMs03001049
Type: Neutral
Formula: C24H21N3O4S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1c2ncccc2ccc1)c1ccccc1OC)c1ccccc1
InChI:   InChI=1/C24H21N3O4S/c1-31-22-15-6-5-14-21(22)27(32(29,30)19-11-3-2-4-12-19)17-23(28)26-20-13-7-9-18-10-8-16-25-24(18)20/h2-16H,17H2,1H3,(H,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.515 g/mol  logS: -5.75765  SlogP: 4.0774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134997  Sterimol/B1: 2.35534  Sterimol/B2: 3.28266  Sterimol/B3: 6.03824
  Sterimol/B4: 9.47687  Sterimol/L: 17.7074 
 
 Surface and Volume Properties
  Accessible surface: 694.589  Positive charged surface: 424.538  Negative charged surface: 264.74  Volume: 408.625
  Hydrophobic surface: 606.995  Hydrophilic surface: 87.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.