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PUBCHEM-ZINC06202384

 MMsINC code: MMs03609943
Type: Neutral
Formula: C4H7NOS
SMILES:   S=C1OC(CN1)C
InChI:   InChI=1/C4H7NOS/c1-3-2-5-4(7)6-3/h3H,2H2,1H3,(H,5,7)/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.9793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.172 g/mol  logS: -1.55094  SlogP: 0.2796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192132  Sterimol/B1: 2.50282  Sterimol/B2: 3.42053  Sterimol/B3: 3.71872
  Sterimol/B4: 3.76097  Sterimol/L: 9.15736 
 
 Surface and Volume Properties
  Accessible surface: 279.819  Positive charged surface: 163.691  Negative charged surface: 116.128  Volume: 107.75
  Hydrophobic surface: 123.185  Hydrophilic surface: 156.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.