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ENAMINE-ZINC02638287

 MMsINC code: MMs01267146
Type: Neutral
Formula: C8H11N3S
SMILES:   s1c(cnc1\N=C/1\NCCC\1)C
InChI:   InChI=1/C8H11N3S/c1-6-5-10-8(12-6)11-7-3-2-4-9-7/h5H,2-4H2,1H3,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.263 g/mol  logS: -1.69903  SlogP: 1.86492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308258  Sterimol/B1: 2.65563  Sterimol/B2: 2.81834  Sterimol/B3: 3.35358
  Sterimol/B4: 3.94046  Sterimol/L: 12.8178 
 
 Surface and Volume Properties
  Accessible surface: 383.647  Positive charged surface: 271.381  Negative charged surface: 112.266  Volume: 172.375
  Hydrophobic surface: 301.524  Hydrophilic surface: 82.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.