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NANOSIN-ZINC02986756

 MMsINC code: MMs02202383
Type: Neutral
Formula: C24H24N2O7S2
SMILES:   S(=O)(=O)(Nc1ccc(NS(=O)(=O)c2ccccc2)cc1C(C(=O)C)C(OCC)=O)c1c
cccc1
InChI:   InChI=1/C24H24N2O7S2/c1-3-33-24(28)23(17(2)27)21-16-18(25-34(29,30)19-10-6-4-7-11-19)14-15-22(21)26-35(31,32)20-12-8-5-9-13-20/h4-16,23,25-26H,3H2,1-2H3/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=80.4049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.595 g/mol  logS: -5.69224  SlogP: 3.5239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.537065  Sterimol/B1: 2.67407  Sterimol/B2: 4.14423  Sterimol/B3: 8.36058
  Sterimol/B4: 8.60078  Sterimol/L: 13.4362 
 
 Surface and Volume Properties
  Accessible surface: 642.833  Positive charged surface: 333.443  Negative charged surface: 309.389  Volume: 446.625
  Hydrophobic surface: 429.45  Hydrophilic surface: 213.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.