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NANOSIN-ZINC02030356

 MMsINC code: MMs02202024
Type: Neutral
Formula: C20H28N2O6S2
SMILES:   S(=O)(=O)(N(CCN(S(=O)(=O)c1ccc(cc1)C)CCO)CCO)c1ccc(cc1)C
InChI:   InChI=1/C20H28N2O6S2/c1-17-3-7-19(8-4-17)29(25,26)21(13-15-23)11-12-22(14-16-24)30(27,28)20-9-5-18(2)6-10-20/h3-10,23-24H,11-16H2,1-2H3

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Potential Energy
Epot(MMFF94)=71.5911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.584 g/mol  logS: -3.5491  SlogP: 0.96964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240904  Sterimol/B1: 2.6297  Sterimol/B2: 6.07358  Sterimol/B3: 6.7753
  Sterimol/B4: 7.1076  Sterimol/L: 15.2101 
 
 Surface and Volume Properties
  Accessible surface: 677.291  Positive charged surface: 422.859  Negative charged surface: 254.432  Volume: 409.25
  Hydrophobic surface: 518.18  Hydrophilic surface: 159.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.