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MAYBRIDGE-ZINC02154519

 MMsINC code: MMs02158960
Type: Neutral
Formula: C11H13NO5S2
SMILES:   s1ccc(NC(=O)CSCC(OC)=O)c1C(OC)=O
InChI:   InChI=1/C11H13NO5S2/c1-16-9(14)6-18-5-8(13)12-7-3-4-19-10(7)11(15)17-2/h3-4H,5-6H2,1-2H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=70.5243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.359 g/mol  logS: -3.17542  SlogP: 1.3794  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00976667  Sterimol/B1: 2.39211  Sterimol/B2: 2.58289  Sterimol/B3: 3.90432
  Sterimol/B4: 6.07894  Sterimol/L: 18.3921 
 
 Surface and Volume Properties
  Accessible surface: 537.416  Positive charged surface: 349.238  Negative charged surface: 188.178  Volume: 255.625
  Hydrophobic surface: 392.527  Hydrophilic surface: 144.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.