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NANOSIN-ZINC04257405

 MMsINC code: MMs02205360
Type: Neutral
Formula: C20H28N2O8S2
SMILES:   S(=O)(=O)(N(CCO)CCO)c1ccc(cc1)-c1ccc(S(=O)(=O)N(CCO)CCO)cc1
InChI:   InChI=1/C20H28N2O8S2/c23-13-9-21(10-14-24)31(27,28)19-5-1-17(2-6-19)18-3-7-20(8-4-18)32(29,30)22(11-15-25)12-16-26/h1-8,23-26H,9-16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.582 g/mol  logS: -2.82822  SlogP: -0.6958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828861  Sterimol/B1: 2.40131  Sterimol/B2: 2.95258  Sterimol/B3: 5.57118
  Sterimol/B4: 5.91699  Sterimol/L: 21.0325 
 
 Surface and Volume Properties
  Accessible surface: 724.488  Positive charged surface: 482.638  Negative charged surface: 230.779  Volume: 421.25
  Hydrophobic surface: 452.761  Hydrophilic surface: 271.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules: no related molecules available.