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ASINEX-ZINC04321483

 MMsINC code: MMs00325839
Type: Neutral
Formula: C10H12O7S3
SMILES:   S(=O)(=O)(C1CS(=O)(=O)CC1S(O)(=O)=O)c1ccccc1
InChI:   InChI=1/C10H12O7S3/c11-18(12)6-9(10(7-18)20(15,16)17)19(13,14)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,15,16,17)/t9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=68.7271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.397 g/mol  logS: -1.80613  SlogP: -1.052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137243  Sterimol/B1: 3.62268  Sterimol/B2: 3.65228  Sterimol/B3: 4.77215
  Sterimol/B4: 5.09692  Sterimol/L: 12.7857 
 
 Surface and Volume Properties
  Accessible surface: 455.518  Positive charged surface: 207.465  Negative charged surface: 248.054  Volume: 241.75
  Hydrophobic surface: 256.916  Hydrophilic surface: 198.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs00325840
ASINEX-ZINC04321483