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ENAMINE-ZINC03325311

 MMsINC code: MMs01372744
Type: Ionized
Formula: C12H16NO5S2-
SMILES:   S(=O)(=O)(NC(CCSC)C(=O)[O-])c1ccccc1OC
InChI:   InChI=1/C12H17NO5S2/c1-18-10-5-3-4-6-11(10)20(16,17)13-9(12(14)15)7-8-19-2/h3-6,9,13H,7-8H2,1-2H3,(H,14,15)/p-1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=34.5986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.394 g/mol  logS: -2.72318  SlogP: -0.1549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112354  Sterimol/B1: 2.05895  Sterimol/B2: 3.07174  Sterimol/B3: 5.00347
  Sterimol/B4: 7.35409  Sterimol/L: 15.6486 
 
 Surface and Volume Properties
  Accessible surface: 509.74  Positive charged surface: 268.604  Negative charged surface: 241.136  Volume: 274.375
  Hydrophobic surface: 343.273  Hydrophilic surface: 166.467
 
 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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MMs01372743
ENAMINE-ZINC03325311