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CHEMDIV-ZINC03911536

 MMsINC code: MMs00920916
Type: Neutral
Formula: C20H19ClN3S+
SMILES:   ClC=1C=Cc2[nH+]c(-c3sccc3)c(n2C=1)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C20H18ClN3S/c1-13(2)14-5-8-16(9-6-14)22-20-19(17-4-3-11-25-17)23-18-10-7-15(21)12-24(18)20/h3-13,22H,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.912 g/mol  logS: -6.87583  SlogP: 6.0706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065093  Sterimol/B1: 2.40244  Sterimol/B2: 4.66567  Sterimol/B3: 5.15846
  Sterimol/B4: 8.3319  Sterimol/L: 16.2265 
 
 Surface and Volume Properties
  Accessible surface: 623.816  Positive charged surface: 346.625  Negative charged surface: 277.191  Volume: 352
  Hydrophobic surface: 529.15  Hydrophilic surface: 94.666
 
 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


MMs00920917
CHEMDIV-ZINC03911536