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ENAMINE-ZINC02446071

 MMsINC code: MMs01251040
Type: Neutral
Formula: C3H6N2OS
SMILES:   S=C(N)CC(=O)N
InChI:   InChI=1/C3H6N2OS/c4-2(6)1-3(5)7/h1H2,(H2,4,6)(H2,5,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.16 g/mol  logS: -1.08297  SlogP: -0.8521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358673  Sterimol/B1: 2.16358  Sterimol/B2: 2.33653  Sterimol/B3: 2.58725
  Sterimol/B4: 4.77071  Sterimol/L: 9.09735 
 
 Surface and Volume Properties
  Accessible surface: 270.407  Positive charged surface: 165.803  Negative charged surface: 104.604  Volume: 99.5
  Hydrophobic surface: 41.1812  Hydrophilic surface: 229.2258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.