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PUBCHEM-ZINC01194681

 MMsINC code: MMs02786029
Type: Neutral
Formula: C23H25N3O3S
SMILES:   S(=O)(=O)(N(CCc1ccccc1)CC(=O)NCc1cccnc1)c1ccc(cc1)C
InChI:   InChI=1/C23H25N3O3S/c1-19-9-11-22(12-10-19)30(28,29)26(15-13-20-6-3-2-4-7-20)18-23(27)25-17-21-8-5-14-24-16-21/h2-12,14,16H,13,15,17-18H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -4.28406  SlogP: 3.20619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106662  Sterimol/B1: 2.42444  Sterimol/B2: 2.45884  Sterimol/B3: 6.5513
  Sterimol/B4: 11.4733  Sterimol/L: 17.7358 
 
 Surface and Volume Properties
  Accessible surface: 718.048  Positive charged surface: 442.337  Negative charged surface: 275.711  Volume: 404
  Hydrophobic surface: 615.397  Hydrophilic surface: 102.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.