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CHEMDIV-ZINC02475615

 MMsINC code: MMs00879748
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-/m0/s1

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Potential Energy
Epot(MMFF94)=34.5076 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: 0.0898268  Sterimol/B1: 3.06984  Sterimol/B2: 3.93888  Sterimol/B3: 4.79589
  Sterimol/B4: 5.21417  Sterimol/L: 17.3528 
 
 Surface and Volume Properties
  Accessible surface: 552.417  Positive charged surface: 287.246  Negative charged surface: 257.771  Volume: 297.5
  Hydrophobic surface: 374.16  Hydrophilic surface: 178.257
 
 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


MMs00879749
CHEMDIV-ZINC02475615