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NCID-ZINC01689999

 MMsINC code: MMs02322396
Type: Neutral
Formula: C9H10O3S
SMILES:   S1(OCCC1c1ccccc1)(=O)=O
InChI:   InChI=1/C9H10O3S/c10-13(11)9(6-7-12-13)8-4-2-1-3-5-8/h1-5,9H,6-7H2/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.242 g/mol  logS: -2.07478  SlogP: 1.5733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166417  Sterimol/B1: 3.30339  Sterimol/B2: 3.50568  Sterimol/B3: 4.12091
  Sterimol/B4: 4.2201  Sterimol/L: 10.8861 
 
 Surface and Volume Properties
  Accessible surface: 363.296  Positive charged surface: 195.069  Negative charged surface: 168.226  Volume: 171
  Hydrophobic surface: 278.973  Hydrophilic surface: 84.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.