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PUBCHEM-ZINC02178562

 MMsINC code: MMs02881711
Type: Neutral
Formula: C25H28N2O3S
SMILES:   S(=O)(=O)(N(Cc1cc(ccc1)C)CC(=O)NC(C)c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C25H28N2O3S/c1-19-12-14-24(15-13-19)31(29,30)27(17-22-9-7-8-20(2)16-22)18-25(28)26-21(3)23-10-5-4-6-11-23/h4-16,21H,17-18H2,1-3H3,(H,26,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.576 g/mol  logS: -6.28186  SlogP: 4.73364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814563  Sterimol/B1: 2.33146  Sterimol/B2: 3.8029  Sterimol/B3: 4.88112
  Sterimol/B4: 11.7068  Sterimol/L: 18.145 
 
 Surface and Volume Properties
  Accessible surface: 730.978  Positive charged surface: 422.734  Negative charged surface: 308.244  Volume: 431
  Hydrophobic surface: 641.584  Hydrophilic surface: 89.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.