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COMGENEX-ZINC04589808

 MMsINC code: MMs01150235
Type: Neutral
Formula: C20H19ClN3S+
SMILES:   ClC=1C=Cc2[nH+]c(-c3sccc3C)c(n2C=1)Nc1c(cccc1C)C
InChI:   InChI=1/C20H18ClN3S/c1-12-5-4-6-13(2)17(12)23-20-18(19-14(3)9-10-25-19)22-16-8-7-15(21)11-24(16)20/h4-11,23H,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.912 g/mol  logS: -5.85288  SlogP: 5.87246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210098  Sterimol/B1: 2.18647  Sterimol/B2: 3.16515  Sterimol/B3: 7.04433
  Sterimol/B4: 8.95343  Sterimol/L: 14.2472 
 
 Surface and Volume Properties
  Accessible surface: 594.962  Positive charged surface: 304.27  Negative charged surface: 290.692  Volume: 349.375
  Hydrophobic surface: 561.445  Hydrophilic surface: 33.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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: 1
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Ions/Tautomers related molecules


MMs01150236
COMGENEX-ZINC04589808