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ASINEX-ZINC05015028

 MMsINC code: MMs00435819
Type: Neutral
Formula: C21H21N2O3S2+
SMILES:   s1c2c([n+](CCCS(O)(=O)=O)c1\C=C\1/C=CN(c3c/1cccc3)C)cccc2
InChI:   InChI=1/C21H20N2O3S2/c1-22-13-11-16(17-7-2-3-8-18(17)22)15-21-23(12-6-14-28(24,25)26)19-9-4-5-10-20(19)27-21/h2-5,7-11,13,15H,6,12,14H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.542 g/mol  logS: -4.59944  SlogP: 3.6715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183571  Sterimol/B1: 4.0103  Sterimol/B2: 4.98096  Sterimol/B3: 6.60296
  Sterimol/B4: 6.89848  Sterimol/L: 14.5262 
 
 Surface and Volume Properties
  Accessible surface: 635.332  Positive charged surface: 357.878  Negative charged surface: 277.455  Volume: 369.625
  Hydrophobic surface: 495.646  Hydrophilic surface: 139.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs00435820
ASINEX-ZINC05015028