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CHEMDIV-ZINC01078133

 MMsINC code: MMs00862301
Type: Neutral
Formula: C17H16N4S
SMILES:   S(Cc1ccccc1)c1n2-c3c(N(c2nn1)CC)cccc3
InChI:   InChI=1/C17H16N4S/c1-2-20-14-10-6-7-11-15(14)21-16(20)18-19-17(21)22-12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.409 g/mol  logS: -6.12701  SlogP: 4.2974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049208  Sterimol/B1: 2.27512  Sterimol/B2: 2.9611  Sterimol/B3: 4.46068
  Sterimol/B4: 7.6986  Sterimol/L: 16.7174 
 
 Surface and Volume Properties
  Accessible surface: 552.969  Positive charged surface: 312.161  Negative charged surface: 240.808  Volume: 297.875
  Hydrophobic surface: 436.099  Hydrophilic surface: 116.87
 
 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.