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ASINEX-ZINC00626016

 MMsINC code: MMs00142544
Type: Neutral
Formula: C21H28N2O4S2
SMILES:   S(=O)(=O)(N(CC)CC)c1cc2Cc3cc(S(=O)(=O)N(CC)CC)ccc3-c2cc1
InChI:   InChI=1/C21H28N2O4S2/c1-5-22(6-2)28(24,25)18-9-11-20-16(14-18)13-17-15-19(10-12-21(17)20)29(26,27)23(7-3)8-4/h9-12,14-15H,5-8,13H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.597 g/mol  logS: -5.4181  SlogP: 3.31877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427623  Sterimol/B1: 2.54117  Sterimol/B2: 3.19122  Sterimol/B3: 5.37547
  Sterimol/B4: 6.56913  Sterimol/L: 19.7398 
 
 Surface and Volume Properties
  Accessible surface: 678.306  Positive charged surface: 406.024  Negative charged surface: 261.466  Volume: 407.25
  Hydrophobic surface: 489.013  Hydrophilic surface: 189.293
 
 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.