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ENAMINE-ZINC03557020

 MMsINC code: MMs01506964
Type: Neutral
Formula: C26H30N2O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)COc1cc2c(cc1)cccc2)c1c(C)c(cc(C)c1C
)C
InChI:   InChI=1/C26H30N2O4S/c1-18-15-19(2)21(4)26(20(18)3)33(30,31)28-13-11-27(12-14-28)25(29)17-32-24-10-9-22-7-5-6-8-23(22)16-24/h5-10,15-16H,11-14,17H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.602 g/mol  logS: -6.50524  SlogP: 3.98538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561765  Sterimol/B1: 2.4234  Sterimol/B2: 4.54751  Sterimol/B3: 6.28154
  Sterimol/B4: 6.68113  Sterimol/L: 21.5989 
 
 Surface and Volume Properties
  Accessible surface: 740.056  Positive charged surface: 438.891  Negative charged surface: 290.372  Volume: 441.25
  Hydrophobic surface: 655.896  Hydrophilic surface: 84.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.