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PUBCHEM-ZINC06487537

 MMsINC code: MMs03762378
Type: Ionized
Formula: C12H16NO4S3-
SMILES:   S(=O)(=O)(NC(C(=O)[O-])CSCSC)c1ccc(cc1)C
InChI:   InChI=1/C12H17NO4S3/c1-9-3-5-10(6-4-9)20(16,17)13-11(12(14)15)7-19-8-18-2/h3-6,11,13H,7-8H2,1-2H3,(H,14,15)/p-1/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=27.9573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.461 g/mol  logS: -3.64233  SlogP: 0.44552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844002  Sterimol/B1: 2.67215  Sterimol/B2: 3.89436  Sterimol/B3: 4.79899
  Sterimol/B4: 5.64364  Sterimol/L: 16.4212 
 
 Surface and Volume Properties
  Accessible surface: 544.421  Positive charged surface: 261.952  Negative charged surface: 282.469  Volume: 284.125
  Hydrophobic surface: 337.839  Hydrophilic surface: 206.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03762377
PUBCHEM-ZINC06487537