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ENAMINE-ZINC03406962

 MMsINC code: MMs01423400
Type: Neutral
Formula: C16H11N3S4
SMILES:   S1C(=S)N(N=C1SCc1sc2c(n1)cccc2)c1ccccc1
InChI:   InChI=1/C16H11N3S4/c20-16-19(11-6-2-1-3-7-11)18-15(23-16)21-10-14-17-12-8-4-5-9-13(12)22-14/h1-9H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.549 g/mol  logS: -7.24358  SlogP: 5.6052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494423  Sterimol/B1: 2.53659  Sterimol/B2: 3.65786  Sterimol/B3: 4.26399
  Sterimol/B4: 7.57408  Sterimol/L: 17.99 
 
 Surface and Volume Properties
  Accessible surface: 600.461  Positive charged surface: 246.124  Negative charged surface: 354.337  Volume: 318.5
  Hydrophobic surface: 415.934  Hydrophilic surface: 184.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.