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PUBCHEM-ZINC05117671

 MMsINC code: MMs03205239
Type: Neutral
Formula: C4H6N2OS
SMILES:   S(CO)c1[nH]ccn1
InChI:   InChI=1/C4H6N2OS/c7-3-8-4-5-1-2-6-4/h1-2,7H,3H2,(H,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.13287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.171 g/mol  logS: -1.1152  SlogP: 0.4516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480666  Sterimol/B1: 2.60652  Sterimol/B2: 2.65965  Sterimol/B3: 3.58158
  Sterimol/B4: 3.77893  Sterimol/L: 9.81229 
 
 Surface and Volume Properties
  Accessible surface: 297.42  Positive charged surface: 198.943  Negative charged surface: 98.4769  Volume: 113.125
  Hydrophobic surface: 115.18  Hydrophilic surface: 182.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.