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ENAMINE-ZINC00948401

 MMsINC code: MMs01236484
Type: Neutral
Formula: C18H16N4OS2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)NCCc1ccccc1)cccc2
InChI:   InChI=1/C18H16N4OS2/c23-16(19-11-10-13-6-2-1-3-7-13)12-24-17-20-21-18-22(17)14-8-4-5-9-15(14)25-18/h1-9H,10-12H2,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.485 g/mol  logS: -6.53212  SlogP: 3.18287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236047  Sterimol/B1: 3.5887  Sterimol/B2: 3.61686  Sterimol/B3: 3.62293
  Sterimol/B4: 6.42906  Sterimol/L: 20.5258 
 
 Surface and Volume Properties
  Accessible surface: 633.613  Positive charged surface: 322.521  Negative charged surface: 311.092  Volume: 336.625
  Hydrophobic surface: 491.007  Hydrophilic surface: 142.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.