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ASINEX-ZINC00914327

 MMsINC code: MMs00217487
Type: Neutral
Formula: C24H24N2O4S2
SMILES:   s1cccc1CN(S(=O)(=O)c1ccc(OC)cc1)CC1=Cc2c(NC1=O)c(C)c(cc2)C
InChI:   InChI=1/C24H24N2O4S2/c1-16-6-7-18-13-19(24(27)25-23(18)17(16)2)14-26(15-21-5-4-12-31-21)32(28,29)22-10-8-20(30-3)9-11-22/h4-13H,14-15H2,1-3H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.598 g/mol  logS: -6.19202  SlogP: 4.86654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105852  Sterimol/B1: 3.84252  Sterimol/B2: 3.94721  Sterimol/B3: 4.24281
  Sterimol/B4: 7.72896  Sterimol/L: 17.205 
 
 Surface and Volume Properties
  Accessible surface: 663.591  Positive charged surface: 374.438  Negative charged surface: 289.153  Volume: 424.375
  Hydrophobic surface: 553.735  Hydrophilic surface: 109.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.