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PUBCHEM-ZINC05448481

 MMsINC code: MMs03272871
Type: Neutral
Formula: C15H19N3S
SMILES:   S\1c2c(N(C)/C/1=N\N=C1CCCCCC1)cccc2
InChI:   InChI=1/C15H19N3S/c1-18-13-10-6-7-11-14(13)19-15(18)17-16-12-8-4-2-3-5-9-12/h6-7,10-11H,2-5,8-9H2,1H3/b17-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.404 g/mol  logS: -4.09094  SlogP: 4.2947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353282  Sterimol/B1: 2.35346  Sterimol/B2: 3.13068  Sterimol/B3: 3.25292
  Sterimol/B4: 5.96886  Sterimol/L: 16.0793 
 
 Surface and Volume Properties
  Accessible surface: 503.781  Positive charged surface: 333.245  Negative charged surface: 170.536  Volume: 272.375
  Hydrophobic surface: 436.381  Hydrophilic surface: 67.4
 
 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.