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ENAMINE-ZINC02634418

 MMsINC code: MMs01264537
Type: Neutral
Formula: C23H24N2O6S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1ccc(cc1)C(OCCN1C(=O)c2c(cccc2)C1=O)=O
InChI:   InChI=1/C23H24N2O6S/c26-21-19-7-3-4-8-20(19)22(27)25(21)15-16-31-23(28)17-9-11-18(12-10-17)32(29,30)24-13-5-1-2-6-14-24/h3-4,7-12H,1-2,5-6,13-16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.519 g/mol  logS: -4.98028  SlogP: 2.7043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578049  Sterimol/B1: 2.64291  Sterimol/B2: 2.67891  Sterimol/B3: 5.19907
  Sterimol/B4: 9.24951  Sterimol/L: 17.9258 
 
 Surface and Volume Properties
  Accessible surface: 703.068  Positive charged surface: 427.025  Negative charged surface: 276.043  Volume: 407.375
  Hydrophobic surface: 556.497  Hydrophilic surface: 146.571
 
 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.