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PUBCHEM-ZINC05829602

 MMsINC code: MMs03404669
Type: Neutral
Formula: C3H7NOS
SMILES:   SCC(N)C=O
InChI:   InChI=1/C3H7NOS/c4-3(1-5)2-6/h1,3,6H,2,4H2/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 105.161 g/mol  logS: -0.30291  SlogP: -0.5576  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.18877  Sterimol/B1: 2.55469  Sterimol/B2: 2.56906  Sterimol/B3: 3.2201
  Sterimol/B4: 4.09941  Sterimol/L: 8.85667 
 
 Surface and Volume Properties
  Accessible surface: 262.727  Positive charged surface: 168.637  Negative charged surface: 94.0903  Volume: 98.375
  Hydrophobic surface: 105.604  Hydrophilic surface: 157.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.