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NCID-ZINC05106509

 MMsINC code: MMs02442486
Type: Neutral
Formula: C9H8O2S
SMILES:   S1(=O)C=C(OC1)c1ccccc1
InChI:   InChI=1/C9H8O2S/c10-12-6-9(11-7-12)8-4-2-1-3-5-8/h1-6H,7H2/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.227 g/mol  logS: -1.83241  SlogP: 1.7214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194236  Sterimol/B1: 2.49031  Sterimol/B2: 2.62652  Sterimol/B3: 3.61149
  Sterimol/B4: 3.79431  Sterimol/L: 11.4591 
 
 Surface and Volume Properties
  Accessible surface: 358.019  Positive charged surface: 207.078  Negative charged surface: 150.941  Volume: 161
  Hydrophobic surface: 267.297  Hydrophilic surface: 90.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.