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NANOSIN-ZINC01514488

 MMsINC code: MMs02198231
Type: Neutral
Formula: C18H24N2O4S2
SMILES:   S(=O)(=O)(N(CC=C)CC=C)c1ccccc1S(=O)(=O)N(CC=C)CC=C
InChI:   InChI=1/C18H24N2O4S2/c1-5-13-19(14-6-2)25(21,22)17-11-9-10-12-18(17)26(23,24)20(15-7-3)16-8-4/h5-12H,1-4,13-16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.532 g/mol  logS: -3.19692  SlogP: 2.412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109598  Sterimol/B1: 2.41472  Sterimol/B2: 2.8823  Sterimol/B3: 5.3166
  Sterimol/B4: 8.96348  Sterimol/L: 14.6987 
 
 Surface and Volume Properties
  Accessible surface: 623.855  Positive charged surface: 349.25  Negative charged surface: 274.606  Volume: 369.75
  Hydrophobic surface: 365.924  Hydrophilic surface: 257.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.