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OTAVA-ZINC05020426

 MMsINC code: MMs02587631
Type: Neutral
Formula: C19H16ClN2S+
SMILES:   Clc1ccc(cc1)-c1[nH+]c2SC(=Cn2c1)Cc1ccc(cc1)C
InChI:   InChI=1/C19H15ClN2S/c1-13-2-4-14(5-3-13)10-17-11-22-12-18(21-19(22)23-17)15-6-8-16(20)9-7-15/h2-9,11-12H,10H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.87 g/mol  logS: -6.80587  SlogP: 5.07779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754814  Sterimol/B1: 2.54425  Sterimol/B2: 2.56446  Sterimol/B3: 5.35733
  Sterimol/B4: 5.95933  Sterimol/L: 19.6934 
 
 Surface and Volume Properties
  Accessible surface: 591.662  Positive charged surface: 335.527  Negative charged surface: 256.136  Volume: 323
  Hydrophobic surface: 523.528  Hydrophilic surface: 68.134
 
 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


MMs02587632
OTAVA-ZINC05020426