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ENAMINE-ZINC02663990

 MMsINC code: MMs01284068
Type: Neutral
Formula: C24H26N2O4S
SMILES:   S(=O)(=O)(N(C)C)c1cc(ccc1)COC(=O)c1c2CC(CCc2nc2c1cccc2)C
InChI:   InChI=1/C24H26N2O4S/c1-16-11-12-22-20(13-16)23(19-9-4-5-10-21(19)25-22)24(27)30-15-17-7-6-8-18(14-17)31(28,29)26(2)3/h4-10,14,16H,11-13,15H2,1-3H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.548 g/mol  logS: -5.64064  SlogP: 4.23324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597539  Sterimol/B1: 1.969  Sterimol/B2: 3.69838  Sterimol/B3: 4.86579
  Sterimol/B4: 11.067  Sterimol/L: 18.0657 
 
 Surface and Volume Properties
  Accessible surface: 719.423  Positive charged surface: 458.555  Negative charged surface: 255.971  Volume: 411.625
  Hydrophobic surface: 591.239  Hydrophilic surface: 128.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.