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PUBCHEM-ZINC02843645

 MMsINC code: MMs02935986
Type: Neutral
Formula: C25H24N2O4S
SMILES:   S(=O)(=O)(N(CC)c1ccccc1)c1ccc(NC(=O)c2oc3c(cc(cc3)C)c2C)cc1
InChI:   InChI=1/C25H24N2O4S/c1-4-27(20-8-6-5-7-9-20)32(29,30)21-13-11-19(12-14-21)26-25(28)24-18(3)22-16-17(2)10-15-23(22)31-24/h5-16H,4H2,1-3H3,(H,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.543 g/mol  logS: -7.65214  SlogP: 5.51714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056534  Sterimol/B1: 2.56488  Sterimol/B2: 4.08465  Sterimol/B3: 5.20609
  Sterimol/B4: 7.36002  Sterimol/L: 21.0848 
 
 Surface and Volume Properties
  Accessible surface: 716.345  Positive charged surface: 402.513  Negative charged surface: 308.138  Volume: 416.75
  Hydrophobic surface: 599.071  Hydrophilic surface: 117.274
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.