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PUBCHEM-ZINC02039593

 MMsINC code: MMs02862596
Type: Neutral
Formula: C6H11NO2S
SMILES:   S(C(=O)C)CCNC(=O)C
InChI:   InChI=1/C6H11NO2S/c1-5(8)7-3-4-10-6(2)9/h3-4H2,1-2H3,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.68091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.225 g/mol  logS: -1.15702  SlogP: 0.4022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269041  Sterimol/B1: 2.37516  Sterimol/B2: 2.37517  Sterimol/B3: 2.84719
  Sterimol/B4: 3.8175  Sterimol/L: 13.5237 
 
 Surface and Volume Properties
  Accessible surface: 366.223  Positive charged surface: 226.112  Negative charged surface: 140.111  Volume: 153.5
  Hydrophobic surface: 239.924  Hydrophilic surface: 126.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.