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PUBCHEM-ZINC05178911

 MMsINC code: MMs03221095
Type: Neutral
Formula: C3H9N3OS
SMILES:   SCC(N)C(=O)NN
InChI:   InChI=1/C3H9N3OS/c4-2(1-8)3(7)6-5/h2,8H,1,4-5H2,(H,6,7)/t2-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.191 g/mol  logS: -0.52885  SlogP: -1.7666  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.121136  Sterimol/B1: 2.52635  Sterimol/B2: 2.54427  Sterimol/B3: 3.32726
  Sterimol/B4: 4.38898  Sterimol/L: 10.2383 
 
 Surface and Volume Properties
  Accessible surface: 306.456  Positive charged surface: 197.303  Negative charged surface: 109.153  Volume: 119.75
  Hydrophobic surface: 79.2136  Hydrophilic surface: 227.2424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.