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ENAMINE-ZINC03238906

 MMsINC code: MMs01323578
Type: Neutral
Formula: C27H29N3O3S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(=O)Nc1ccc(N2CCCCC2)cc
1
InChI:   InChI=1/C27H29N3O3S/c1-20-18-21-8-3-4-11-26(21)30(20)34(32,33)25-10-7-9-22(19-25)27(31)28-23-12-14-24(15-13-23)29-16-5-2-6-17-29/h3-4,7-15,19-20H,2,5-6,16-18H2,1H3,(H,28,31)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.613 g/mol  logS: -6.28493  SlogP: 5.06907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370374  Sterimol/B1: 2.51458  Sterimol/B2: 2.92929  Sterimol/B3: 5.90946
  Sterimol/B4: 8.41741  Sterimol/L: 22.4717 
 
 Surface and Volume Properties
  Accessible surface: 759.098  Positive charged surface: 467.615  Negative charged surface: 291.483  Volume: 449.375
  Hydrophobic surface: 646.901  Hydrophilic surface: 112.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.