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NCID-ZINC01624623

 MMsINC code: MMs02271616
Type: Neutral
Formula: C10H12O3S
SMILES:   S(C)c1ccc(OCC2OC2O)cc1
InChI:   InChI=1/C10H12O3S/c1-14-8-4-2-7(3-5-8)12-6-9-10(11)13-9/h2-5,9-11H,6H2,1H3/t9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.269 g/mol  logS: -2.42633  SlogP: 1.5045  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0178746  Sterimol/B1: 1.969  Sterimol/B2: 2.35328  Sterimol/B3: 3.0945
  Sterimol/B4: 5.96413  Sterimol/L: 15.0374 
 
 Surface and Volume Properties
  Accessible surface: 425.803  Positive charged surface: 236.084  Negative charged surface: 189.719  Volume: 197.5
  Hydrophobic surface: 293.506  Hydrophilic surface: 132.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.