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CHEMDIV-ZINC03049073

 MMsINC code: MMs00908269
Type: Neutral
Formula: C23H25N3O4S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc2c(NC(=O)C=C2C(=O)NCc2ccc(cc2)CC)cc1
InChI:   InChI=1/C23H25N3O4S/c1-2-16-5-7-17(8-6-16)15-24-23(28)20-14-22(27)25-21-10-9-18(13-19(20)21)31(29,30)26-11-3-4-12-26/h5-10,13-14H,2-4,11-12,15H2,1H3,(H,24,28)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.536 g/mol  logS: -5.62033  SlogP: 2.95177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503916  Sterimol/B1: 3.5053  Sterimol/B2: 3.90208  Sterimol/B3: 4.56827
  Sterimol/B4: 8.14402  Sterimol/L: 20.0899 
 
 Surface and Volume Properties
  Accessible surface: 724.359  Positive charged surface: 442.188  Negative charged surface: 282.17  Volume: 405.25
  Hydrophobic surface: 532.069  Hydrophilic surface: 192.29
 
 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.