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IBS-ZINC00535652

 MMsINC code: MMs01749340
Type: Neutral
Formula: C20H17N2S+
SMILES:   s1cccc1-c1[nH+]c([nH]c1-c1ccccc1)-c1ccccc1C
InChI:   InChI=1/C20H16N2S/c1-14-8-5-6-11-16(14)20-21-18(15-9-3-2-4-10-15)19(22-20)17-12-7-13-23-17/h2-13H,1H3,(H,21,22)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.436 g/mol  logS: -7.5372  SlogP: 5.19972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111147  Sterimol/B1: 2.23863  Sterimol/B2: 5.15718  Sterimol/B3: 5.19811
  Sterimol/B4: 6.39456  Sterimol/L: 14.9097 
 
 Surface and Volume Properties
  Accessible surface: 573.088  Positive charged surface: 318.149  Negative charged surface: 254.939  Volume: 318.75
  Hydrophobic surface: 541.187  Hydrophilic surface: 31.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs01749341
IBS-ZINC00535652