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PUBCHEM-ZINC02170278

 MMsINC code: MMs02879799
Type: Neutral
Formula: C8H12N2OS
SMILES:   S(CCO)c1ccc(N)cc1N
InChI:   InChI=1/C8H12N2OS/c9-6-1-2-8(7(10)5-6)12-4-3-11/h1-2,5,11H,3-4,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.263 g/mol  logS: -1.6455  SlogP: 0.9354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143436  Sterimol/B1: 2.37449  Sterimol/B2: 2.37561  Sterimol/B3: 2.55766
  Sterimol/B4: 6.09348  Sterimol/L: 13.1724 
 
 Surface and Volume Properties
  Accessible surface: 382.897  Positive charged surface: 265.04  Negative charged surface: 117.857  Volume: 175.125
  Hydrophobic surface: 187.289  Hydrophilic surface: 195.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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.