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PUBCHEM-ZINC05160225

 MMsINC code: MMs03215947
Type: Neutral
Formula: C7H11NO2S
SMILES:   S(C(=O)C=C)CCNC(=O)C
InChI:   InChI=1/C7H11NO2S/c1-3-7(10)11-5-4-8-6(2)9/h3H,1,4-5H2,2H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.0346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.236 g/mol  logS: -1.64589  SlogP: 0.5683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164969  Sterimol/B1: 2.37577  Sterimol/B2: 2.45798  Sterimol/B3: 2.51208
  Sterimol/B4: 3.88356  Sterimol/L: 14.8361 
 
 Surface and Volume Properties
  Accessible surface: 393.799  Positive charged surface: 224.555  Negative charged surface: 169.244  Volume: 165.5
  Hydrophobic surface: 229.65  Hydrophilic surface: 164.149
 
 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.