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ENAMINE-ZINC01184811

 MMsINC code: MMs01238898
Type: Neutral
Formula: C19H14ClN4O2S+
SMILES:   Clc1ccc(S(=O)(=O)Nc2nc3c(nc2-[n+]2ccccc2)cccc3)cc1
InChI:   InChI=1/C19H14ClN4O2S/c20-14-8-10-15(11-9-14)27(25,26)23-18-19(24-12-4-1-5-13-24)22-17-7-3-2-6-16(17)21-18/h1-13H,(H,21,23)/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.866 g/mol  logS: -4.13807  SlogP: 3.3607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141607  Sterimol/B1: 4.14714  Sterimol/B2: 4.3578  Sterimol/B3: 5.21917
  Sterimol/B4: 8.65394  Sterimol/L: 14.3722 
 
 Surface and Volume Properties
  Accessible surface: 599.349  Positive charged surface: 285.826  Negative charged surface: 313.523  Volume: 338.75
  Hydrophobic surface: 473.044  Hydrophilic surface: 126.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.