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CHEMDIV-ZINC02475616

 MMsINC code: MMs00879750
Type: Neutral
Formula: C15H17NO4S2
SMILES:   S(=O)(=O)(NC(CCSC)C(O)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C15H17NO4S2/c1-21-9-8-14(15(17)18)16-22(19,20)13-7-6-11-4-2-3-5-12(11)10-13/h2-7,10,14,16H,8-9H2,1H3,(H,17,18)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=35.9776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.436 g/mol  logS: -4.29023  SlogP: 2.3244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267005  Sterimol/B1: 2.53078  Sterimol/B2: 3.61375  Sterimol/B3: 5.5448
  Sterimol/B4: 9.11903  Sterimol/L: 13.0692 
 
 Surface and Volume Properties
  Accessible surface: 541.886  Positive charged surface: 275.494  Negative charged surface: 260.851  Volume: 296.875
  Hydrophobic surface: 344.665  Hydrophilic surface: 197.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00879751
CHEMDIV-ZINC02475616