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ENAMINE-ZINC03326456

 MMsINC code: MMs01373499
Type: Neutral
Formula: C25H24N2O4S
SMILES:   S(=O)(=O)(NCC(c1ccc(OC)cc1)c1c2c([nH]c1)cccc2)c1ccc(cc1)C(=O
)C
InChI:   InChI=1/C25H24N2O4S/c1-17(28)18-9-13-21(14-10-18)32(29,30)27-16-23(19-7-11-20(31-2)12-8-19)24-15-26-25-6-4-3-5-22(24)25/h3-15,23,26-27H,16H2,1-2H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.543 g/mol  logS: -5.34724  SlogP: 4.4895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11556  Sterimol/B1: 4.33023  Sterimol/B2: 4.3792  Sterimol/B3: 6.6961
  Sterimol/B4: 7.82511  Sterimol/L: 17.4307 
 
 Surface and Volume Properties
  Accessible surface: 727.625  Positive charged surface: 409.537  Negative charged surface: 315.062  Volume: 419.625
  Hydrophobic surface: 571.512  Hydrophilic surface: 156.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.