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NCID-ZINC05439897

 MMsINC code: MMs02463061
Type: Neutral
Formula: C21H25ClN2O6S
SMILES:   ClCCNS(=O)(=O)CCC(NC(OCc1ccccc1)=O)C(OCc1ccccc1)=O
InChI:   InChI=1/C21H25ClN2O6S/c22-12-13-23-31(27,28)14-11-19(20(25)29-15-17-7-3-1-4-8-17)24-21(26)30-16-18-9-5-2-6-10-18/h1-10,19,23H,11-16H2,(H,24,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.958 g/mol  logS: -4.55941  SlogP: 3.1059  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0457865  Sterimol/B1: 3.24627  Sterimol/B2: 4.10441  Sterimol/B3: 5.96049
  Sterimol/B4: 7.74433  Sterimol/L: 20.2211 
 
 Surface and Volume Properties
  Accessible surface: 775.076  Positive charged surface: 416.459  Negative charged surface: 358.617  Volume: 417.625
  Hydrophobic surface: 535.759  Hydrophilic surface: 239.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.