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ASINEX-ZINC00677867

 MMsINC code: MMs00148377
Type: Neutral
Formula: C28H28N2O7S2
SMILES:   S(=O)(=O)(Nc1cc2c3c(n(S(=O)(=O)c4ccc(OCC)cc4)c2cc1)CCCC3=O)c
1ccc(OCC)cc1
InChI:   InChI=1/C28H28N2O7S2/c1-3-36-20-9-13-22(14-10-20)38(32,33)29-19-8-17-25-24(18-19)28-26(6-5-7-27(28)31)30(25)39(34,35)23-15-11-21(12-16-23)37-4-2/h8-18,29H,3-7H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 568.671 g/mol  logS: -6.75815  SlogP: 4.99547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112641  Sterimol/B1: 2.49707  Sterimol/B2: 5.70123  Sterimol/B3: 7.51953
  Sterimol/B4: 7.62355  Sterimol/L: 21.8513 
 
 Surface and Volume Properties
  Accessible surface: 841.578  Positive charged surface: 486.687  Negative charged surface: 350.269  Volume: 495.25
  Hydrophobic surface: 609.7  Hydrophilic surface: 231.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.