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NCID-ZINC01763740

 MMsINC code: MMs02368678
Type: Neutral
Formula: C6H13NO2S
SMILES:   S(CC(C(N)C(O)=O)C)C
InChI:   InChI=1/C6H13NO2S/c1-4(3-10-2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.241 g/mol  logS: -0.67316  SlogP: 0.3974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176883  Sterimol/B1: 2.15279  Sterimol/B2: 2.39147  Sterimol/B3: 4.56471
  Sterimol/B4: 4.6163  Sterimol/L: 11.581 
 
 Surface and Volume Properties
  Accessible surface: 352.342  Positive charged surface: 215.361  Negative charged surface: 136.981  Volume: 156.875
  Hydrophobic surface: 169.927  Hydrophilic surface: 182.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.