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NCID-ZINC01728507

 MMsINC code: MMs02351837
Type: Neutral
Formula: C9H10O4S
SMILES:   S(OCC1OC1)(=O)(=O)c1ccccc1
InChI:   InChI=1/C9H10O4S/c10-14(11,13-7-8-6-12-8)9-4-2-1-3-5-9/h1-5,8H,6-7H2/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.241 g/mol  logS: -2.07161  SlogP: 0.7907  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142699  Sterimol/B1: 2.76133  Sterimol/B2: 2.90168  Sterimol/B3: 4.28112
  Sterimol/B4: 6.04074  Sterimol/L: 11.7047 
 
 Surface and Volume Properties
  Accessible surface: 399.675  Positive charged surface: 179.337  Negative charged surface: 220.339  Volume: 184
  Hydrophobic surface: 298.863  Hydrophilic surface: 100.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.