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ENAMINE-ZINC01232037

 MMsINC code: MMs01239260
Type: Neutral
Formula: C10H12O5S2
SMILES:   S(=O)(=O)(C1CS(=O)(=O)CC1O)c1ccccc1
InChI:   InChI=1/C10H12O5S2/c11-9-6-16(12,13)7-10(9)17(14,15)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=38.0755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.333 g/mol  logS: -1.58304  SlogP: -0.3818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149749  Sterimol/B1: 3.7937  Sterimol/B2: 4.06201  Sterimol/B3: 4.12031
  Sterimol/B4: 5.01452  Sterimol/L: 12.2634 
 
 Surface and Volume Properties
  Accessible surface: 428.157  Positive charged surface: 205.848  Negative charged surface: 222.309  Volume: 218.375
  Hydrophobic surface: 264.595  Hydrophilic surface: 163.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.