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ENAMINE-ZINC03427871

 MMsINC code: MMs01435674
Type: Neutral
Formula: C23H23NO6S
SMILES:   S(=O)(=O)(NCCC(OCC1=CC(Oc2c1cc1CCCc1c2)=O)=O)c1cc(ccc1)C
InChI:   InChI=1/C23H23NO6S/c1-15-4-2-7-19(10-15)31(27,28)24-9-8-22(25)29-14-18-13-23(26)30-21-12-17-6-3-5-16(17)11-20(18)21/h2,4,7,10-13,24H,3,5-6,8-9,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.504 g/mol  logS: -6.53794  SlogP: 2.69786  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.027853  Sterimol/B1: 2.07831  Sterimol/B2: 4.0873  Sterimol/B3: 4.20783
  Sterimol/B4: 10.0078  Sterimol/L: 19.8598 
 
 Surface and Volume Properties
  Accessible surface: 734.969  Positive charged surface: 428.376  Negative charged surface: 306.593  Volume: 399.125
  Hydrophobic surface: 547.473  Hydrophilic surface: 187.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.