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NANOSIN-ZINC01514053

 MMsINC code: MMs02198035
Type: Neutral
Formula: C23H21ClN2O6S2
SMILES:   Clc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(S(=O)(=O)c2ccccc2)c
c1
InChI:   InChI=1/C23H21ClN2O6S2/c24-22-11-10-20(34(30,31)26-12-14-32-15-13-26)16-21(22)23(27)25-17-6-8-19(9-7-17)33(28,29)18-4-2-1-3-5-18/h1-11,16H,12-15H2,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 521.014 g/mol  logS: -6.25875  SlogP: 3.446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589949  Sterimol/B1: 2.84538  Sterimol/B2: 3.42606  Sterimol/B3: 5.11182
  Sterimol/B4: 9.67673  Sterimol/L: 18.5598 
 
 Surface and Volume Properties
  Accessible surface: 751.381  Positive charged surface: 390.544  Negative charged surface: 360.837  Volume: 431.625
  Hydrophobic surface: 597.641  Hydrophilic surface: 153.74
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.