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IFLAB-ZINC04194377

 MMsINC code: MMs02027759
Type: Neutral
Formula: C17H19N3S
SMILES:   S=C(NCCc1ccccc1)N\N=C(\C)/c1ccccc1
InChI:   InChI=1/C17H19N3S/c1-14(16-10-6-3-7-11-16)19-20-17(21)18-13-12-15-8-4-2-5-9-15/h2-11H,12-13H2,1H3,(H2,18,20,21)/b19-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.426 g/mol  logS: -4.78207  SlogP: 3.11737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359458  Sterimol/B1: 3.61443  Sterimol/B2: 3.61854  Sterimol/B3: 3.62053
  Sterimol/B4: 7.41787  Sterimol/L: 18.2336 
 
 Surface and Volume Properties
  Accessible surface: 586.72  Positive charged surface: 313.952  Negative charged surface: 272.768  Volume: 306.125
  Hydrophobic surface: 481.514  Hydrophilic surface: 105.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.