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PUBCHEM-ZINC06482497

 MMsINC code: MMs03758851
Type: Neutral
Formula: C6H14N2O2S
SMILES:   S(CC(N)C(OC)=O)CCN
InChI:   InChI=1/C6H14N2O2S/c1-10-6(9)5(8)4-11-3-2-7/h5H,2-4,7-8H2,1H3/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=41.4743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.256 g/mol  logS: -0.37331  SlogP: -0.8214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048141  Sterimol/B1: 2.31079  Sterimol/B2: 2.85059  Sterimol/B3: 2.94393
  Sterimol/B4: 5.47748  Sterimol/L: 13.9467 
 
 Surface and Volume Properties
  Accessible surface: 401.641  Positive charged surface: 317.803  Negative charged surface: 83.8383  Volume: 171.125
  Hydrophobic surface: 219.544  Hydrophilic surface: 182.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03758852
PUBCHEM-ZINC06482497