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IBS-ZINC01804635

 MMsINC code: MMs01775820
Type: Neutral
Formula: C16H15N3S2
SMILES:   s1cccc1-c1nnc(SC\C=C\c2ccccc2)n1C
InChI:   InChI=1/C16H15N3S2/c1-19-15(14-10-6-11-20-14)17-18-16(19)21-12-5-9-13-7-3-2-4-8-13/h2-11H,12H2,1H3/b9-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.449 g/mol  logS: -6.08246  SlogP: 4.7083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277333  Sterimol/B1: 2.12704  Sterimol/B2: 2.69278  Sterimol/B3: 3.67076
  Sterimol/B4: 5.42221  Sterimol/L: 19.9254 
 
 Surface and Volume Properties
  Accessible surface: 569.045  Positive charged surface: 301.066  Negative charged surface: 267.979  Volume: 296.875
  Hydrophobic surface: 481.868  Hydrophilic surface: 87.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.