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OTAVA-ZINC05012458

 MMsINC code: MMs02587085
Type: Neutral
Formula: C18H13Cl2N2S+
SMILES:   Clc1cc(Cl)ccc1CC=1Sc2[nH+]c(cn2C=1)-c1ccccc1
InChI:   InChI=1/C18H12Cl2N2S/c19-14-7-6-13(16(20)9-14)8-15-10-22-11-17(21-18(22)23-15)12-4-2-1-3-5-12/h1-7,9-11H,8H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.288 g/mol  logS: -7.06624  SlogP: 5.42277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06025  Sterimol/B1: 3.79764  Sterimol/B2: 4.15145  Sterimol/B3: 4.50008
  Sterimol/B4: 4.99907  Sterimol/L: 18.4033 
 
 Surface and Volume Properties
  Accessible surface: 581.356  Positive charged surface: 290.269  Negative charged surface: 291.087  Volume: 319.625
  Hydrophobic surface: 511.448  Hydrophilic surface: 69.908
 
 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


MMs02587086
OTAVA-ZINC05012458