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ENAMINE-ZINC01786821

 MMsINC code: MMs01244294
Type: Neutral
Formula: C9H9NO3S
SMILES:   S(Oc1ccccc1)(=O)(=O)CCC#N
InChI:   InChI=1/C9H9NO3S/c10-7-4-8-14(11,12)13-9-5-2-1-3-6-9/h1-3,5-6H,4,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.241 g/mol  logS: -1.91764  SlogP: 1.30888  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0961175  Sterimol/B1: 2.71072  Sterimol/B2: 3.29794  Sterimol/B3: 3.38955
  Sterimol/B4: 5.27796  Sterimol/L: 11.7876 
 
 Surface and Volume Properties
  Accessible surface: 393.627  Positive charged surface: 192.427  Negative charged surface: 201.2  Volume: 183.5
  Hydrophobic surface: 239.044  Hydrophilic surface: 154.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.