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NIH-ZINC02883756

 MMsINC code: MMs02524769
Type: Neutral
Formula: C20H21ClN2O6S
SMILES:   Clc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)NCc1cc2OCOc2cc1
InChI:   InChI=1/C20H21ClN2O6S/c21-16-10-15(30(25,26)23-7-1-2-8-23)4-6-17(16)27-12-20(24)22-11-14-3-5-18-19(9-14)29-13-28-18/h3-6,9-10H,1-2,7-8,11-13H2,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.915 g/mol  logS: -4.53106  SlogP: 2.8148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039959  Sterimol/B1: 3.84137  Sterimol/B2: 4.51275  Sterimol/B3: 4.6397
  Sterimol/B4: 6.15756  Sterimol/L: 21.1152 
 
 Surface and Volume Properties
  Accessible surface: 722.62  Positive charged surface: 437.639  Negative charged surface: 284.981  Volume: 386.5
  Hydrophobic surface: 546.716  Hydrophilic surface: 175.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.