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ASINEX-ZINC00922892

 MMsINC code: MMs00222048
Type: Neutral
Formula: C23H24N2O4S2
SMILES:   S(=O)(=O)(N1CCc2c(C1)cccc2)c1ccc(S(=O)(=O)N(Cc2ccccc2)C)cc1
InChI:   InChI=1/C23H24N2O4S2/c1-24(17-19-7-3-2-4-8-19)30(26,27)22-11-13-23(14-12-22)31(28,29)25-16-15-20-9-5-6-10-21(20)18-25/h2-14H,15-18H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.587 g/mol  logS: -4.93167  SlogP: 3.78707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287941  Sterimol/B1: 2.03741  Sterimol/B2: 4.05302  Sterimol/B3: 4.26743
  Sterimol/B4: 7.03492  Sterimol/L: 21.8476 
 
 Surface and Volume Properties
  Accessible surface: 703.346  Positive charged surface: 394.933  Negative charged surface: 308.413  Volume: 411.875
  Hydrophobic surface: 597.453  Hydrophilic surface: 105.893
 
 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.