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ENAMINE-ZINC03217429

 MMsINC code: MMs01311090
Type: Neutral
Formula: C28H26N2O3S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(=O)N(CC)c1c2c(ccc1)cc
cc2
InChI:   InChI=1/C28H26N2O3S/c1-3-29(27-17-9-12-21-10-4-6-15-25(21)27)28(31)23-13-8-14-24(19-23)34(32,33)30-20(2)18-22-11-5-7-16-26(22)30/h4-17,19-20H,3,18H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.593 g/mol  logS: -7.70247  SlogP: 5.64637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150123  Sterimol/B1: 2.39209  Sterimol/B2: 4.09358  Sterimol/B3: 5.86658
  Sterimol/B4: 8.24851  Sterimol/L: 15.5443 
 
 Surface and Volume Properties
  Accessible surface: 701.402  Positive charged surface: 405.576  Negative charged surface: 290.748  Volume: 444.125
  Hydrophobic surface: 586.722  Hydrophilic surface: 114.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.