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ENAMINE-ZINC03354419

 MMsINC code: MMs01391691
Type: Neutral
Formula: C27H36N2O3S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)NC1CCCCCC1)cccc2)c1c(C)c(cc(C)c1C)C
InChI:   InChI=1/C27H36N2O3S/c1-18-15-19(2)21(4)26(20(18)3)33(31,32)29-17-23-12-10-9-11-22(23)16-25(29)27(30)28-24-13-7-5-6-8-14-24/h9-12,15,24-25H,5-8,13-14,16-17H2,1-4H3,(H,28,30)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.662 g/mol  logS: -6.67792  SlogP: 5.14125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195619  Sterimol/B1: 1.969  Sterimol/B2: 3.8364  Sterimol/B3: 7.73207
  Sterimol/B4: 8.62611  Sterimol/L: 16.1477 
 
 Surface and Volume Properties
  Accessible surface: 705.544  Positive charged surface: 465.729  Negative charged surface: 239.815  Volume: 458.375
  Hydrophobic surface: 662.526  Hydrophilic surface: 43.018
 
 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.