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NCID-ZINC01629808

 MMsINC code: MMs02275203
Type: Neutral
Formula: C10H10O3S
SMILES:   S(OC#CC)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C10H10O3S/c1-3-8-13-14(11,12)10-6-4-9(2)5-7-10/h4-7H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.253 g/mol  logS: -3.12383  SlogP: 1.68113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787137  Sterimol/B1: 2.33891  Sterimol/B2: 2.36168  Sterimol/B3: 3.8936
  Sterimol/B4: 6.88413  Sterimol/L: 12.0393 
 
 Surface and Volume Properties
  Accessible surface: 411.78  Positive charged surface: 210.57  Negative charged surface: 201.21  Volume: 192.125
  Hydrophobic surface: 315.855  Hydrophilic surface: 95.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.