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ENAMINE-ZINC02659853

 MMsINC code: MMs01281447
Type: Neutral
Formula: C24H24N2O4S
SMILES:   S(=O)(=O)(N1CC(O)CC1C(=O)N1CCc2c(C1)cccc2)c1cc2c(cc1)cccc2
InChI:   InChI=1/C24H24N2O4S/c27-21-14-23(24(28)25-12-11-18-6-2-4-8-20(18)15-25)26(16-21)31(29,30)22-10-9-17-5-1-3-7-19(17)13-22/h1-10,13,21,23,27H,11-12,14-16H2/t21-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.532 g/mol  logS: -5.34274  SlogP: 2.81497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149393  Sterimol/B1: 3.04325  Sterimol/B2: 3.6454  Sterimol/B3: 4.88978
  Sterimol/B4: 9.67902  Sterimol/L: 15.4716 
 
 Surface and Volume Properties
  Accessible surface: 681.976  Positive charged surface: 394.85  Negative charged surface: 276.055  Volume: 400.75
  Hydrophobic surface: 569.577  Hydrophilic surface: 112.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.