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ENAMINE-ZINC03406470

 MMsINC code: MMs01423098
Type: Neutral
Formula: C23H22N2O4S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)Nc1ccc(OC)cc1)cccc2)c1ccccc1
InChI:   InChI=1/C23H22N2O4S/c1-29-20-13-11-19(12-14-20)24-23(26)22-15-17-7-5-6-8-18(17)16-25(22)30(27,28)21-9-3-2-4-10-21/h2-14,22H,15-16H2,1H3,(H,24,26)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.505 g/mol  logS: -5.29702  SlogP: 3.71587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122302  Sterimol/B1: 3.96479  Sterimol/B2: 4.41296  Sterimol/B3: 4.61415
  Sterimol/B4: 6.67585  Sterimol/L: 18.5833 
 
 Surface and Volume Properties
  Accessible surface: 652.422  Positive charged surface: 405.508  Negative charged surface: 246.913  Volume: 384.125
  Hydrophobic surface: 575.268  Hydrophilic surface: 77.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.