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ENAMINE-ZINC03360892

 MMsINC code: MMs01395822
Type: Neutral
Formula: C24H30N2O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(C(OCC(=O)N(Cc2ccccc2)C(C)C)=O)c(cc1)
C
InChI:   InChI=1/C24H30N2O6S/c1-18(2)26(16-20-7-5-4-6-8-20)23(27)17-32-24(28)22-15-21(10-9-19(22)3)33(29,30)25-11-13-31-14-12-25/h4-10,15,18H,11-14,16-17H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.578 g/mol  logS: -4.93447  SlogP: 2.87632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091534  Sterimol/B1: 2.18985  Sterimol/B2: 4.31058  Sterimol/B3: 5.32145
  Sterimol/B4: 10.1754  Sterimol/L: 18.6981 
 
 Surface and Volume Properties
  Accessible surface: 758.644  Positive charged surface: 491.371  Negative charged surface: 267.274  Volume: 440.5
  Hydrophobic surface: 600.709  Hydrophilic surface: 157.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.