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ENAMINE-ZINC06657685

 MMsINC code: MMs01694859
Type: Tautomer
Formula: C15H11N3S3
SMILES:   s1cccc1-c1scc(n1)CSc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C15H11N3S3/c1-2-5-12-11(4-1)17-15(18-12)21-9-10-8-20-14(16-10)13-6-3-7-19-13/h1-8H,9H2,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.472 g/mol  logS: -6.52638  SlogP: 5.3066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456063  Sterimol/B1: 3.78759  Sterimol/B2: 3.80569  Sterimol/B3: 4.09707
  Sterimol/B4: 5.48423  Sterimol/L: 18.8596 
 
 Surface and Volume Properties
  Accessible surface: 565.673  Positive charged surface: 262.477  Negative charged surface: 303.197  Volume: 288.5
  Hydrophobic surface: 455.758  Hydrophilic surface: 109.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs01694858
ENAMINE-ZINC06657685