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ENAMINE-ZINC05517661

 MMsINC code: MMs01619498
Type: Neutral
Formula: C10H12O5S2
SMILES:   S(OC1CS(=O)(=O)CC1c1ccccc1)(O)=O
InChI:   InChI=1/C10H12O5S2/c11-16(12)15-10-7-17(13,14)6-9(10)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,11,12)/t9-,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.333 g/mol  logS: -1.97907  SlogP: 0.1548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220991  Sterimol/B1: 3.4942  Sterimol/B2: 4.17262  Sterimol/B3: 4.54106
  Sterimol/B4: 6.11125  Sterimol/L: 11.3484 
 
 Surface and Volume Properties
  Accessible surface: 441.758  Positive charged surface: 220.252  Negative charged surface: 221.505  Volume: 218.125
  Hydrophobic surface: 254.563  Hydrophilic surface: 187.195
 
 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


MMs01619499
ENAMINE-ZINC05517661