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PUBCHEM-ZINC05589792

 MMsINC code: MMs03315419
Type: Neutral
Formula: C12H15NO4S2
SMILES:   S(CC(O)=O)C1CS(=O)(=O)CC1Nc1ccccc1
InChI:   InChI=1/C12H15NO4S2/c14-12(15)6-18-11-8-19(16,17)7-10(11)13-9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2,(H,14,15)/t10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=66.6027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.387 g/mol  logS: -2.42907  SlogP: 1.0819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100075  Sterimol/B1: 3.10132  Sterimol/B2: 3.55625  Sterimol/B3: 3.87468
  Sterimol/B4: 7.21201  Sterimol/L: 14.3296 
 
 Surface and Volume Properties
  Accessible surface: 501.366  Positive charged surface: 261.827  Negative charged surface: 239.539  Volume: 255.625
  Hydrophobic surface: 298.702  Hydrophilic surface: 202.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03315420
PUBCHEM-ZINC05589792