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ASINEX-ZINC01330288

 MMsINC code: MMs00237169
Type: Neutral
Formula: C20H23N3O4S2
SMILES:   S(=O)(=O)(N(C)C1CCCCC1)c1ccc(S(=O)(=O)n2c3c(nc2)cccc3)cc1
InChI:   InChI=1/C20H23N3O4S2/c1-22(16-7-3-2-4-8-16)28(24,25)17-11-13-18(14-12-17)29(26,27)23-15-21-19-9-5-6-10-20(19)23/h5-6,9-16H,2-4,7-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.553 g/mol  logS: -5.13024  SlogP: 3.2265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892124  Sterimol/B1: 2.23617  Sterimol/B2: 3.79258  Sterimol/B3: 5.4386
  Sterimol/B4: 7.28423  Sterimol/L: 17.5984 
 
 Surface and Volume Properties
  Accessible surface: 642.281  Positive charged surface: 376.239  Negative charged surface: 266.042  Volume: 380
  Hydrophobic surface: 504.045  Hydrophilic surface: 138.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.