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PUBCHEM-ZINC03464404

 MMsINC code: MMs03014630
Type: Neutral
Formula: C25H32N2O3S
SMILES:   S(=O)(=O)(N(CCc1ccccc1)CC(=O)NCCC=1CCCCC=1)c1ccc(cc1)C
InChI:   InChI=1/C25H32N2O3S/c1-21-12-14-24(15-13-21)31(29,30)27(19-17-23-10-6-3-7-11-23)20-25(28)26-18-16-22-8-4-2-5-9-22/h3,6-8,10-15H,2,4-5,9,16-20H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.608 g/mol  logS: -5.74165  SlogP: 4.23509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109669  Sterimol/B1: 2.52044  Sterimol/B2: 2.52177  Sterimol/B3: 6.69343
  Sterimol/B4: 11.5575  Sterimol/L: 18.8026 
 
 Surface and Volume Properties
  Accessible surface: 769.542  Positive charged surface: 495.803  Negative charged surface: 273.739  Volume: 440
  Hydrophobic surface: 675.281  Hydrophilic surface: 94.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.