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NCID-ZINC05104146

 MMsINC code: MMs02440495
Type: Neutral
Formula: C20H24N2O5S2
SMILES:   s1cccc1CSCC(NC(OCc1ccccc1)=O)C(=O)NCC(OCC)=O
InChI:   InChI=1/C20H24N2O5S2/c1-2-26-18(23)11-21-19(24)17(14-28-13-16-9-6-10-29-16)22-20(25)27-12-15-7-4-3-5-8-15/h3-10,17H,2,11-14H2,1H3,(H,21,24)(H,22,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.553 g/mol  logS: -5.08223  SlogP: 3.4884  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0326186  Sterimol/B1: 3.26154  Sterimol/B2: 3.60135  Sterimol/B3: 5.01647
  Sterimol/B4: 9.90933  Sterimol/L: 21.1515 
 
 Surface and Volume Properties
  Accessible surface: 775.782  Positive charged surface: 474.04  Negative charged surface: 301.742  Volume: 402
  Hydrophobic surface: 595.105  Hydrophilic surface: 180.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.