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PUBCHEM-ZINC02033531

MMsINC code: MMs02860020

Type: Neutral
Formula: C10H11NO4S2
SMILES:   S(=O)(=O)(C(S(=O)(=O)C)(C#N)C)c1ccccc1
InChI:   InChI=1/C10H11NO4S2/c1-10(8-11,16(2,12)13)17(14,15)9-6-4-3-5-7-9/h3-7H,1-2H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=8.31643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.333 g/mol  logS: -2.39728  SlogP: 0.744684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137981  Sterimol/B1: 2.31239  Sterimol/B2: 3.33304  Sterimol/B3: 4.49473
  Sterimol/B4: 5.18208  Sterimol/L: 12.928 
 
 Surface and Volume Properties
  Accessible surface: 421.465  Positive charged surface: 172.153  Negative charged surface: 249.312  Volume: 220.625
  Hydrophobic surface: 256.554  Hydrophilic surface: 164.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.