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MAYBRIDGE-ZINC01032927

 MMsINC code: MMs02150041
Type: Neutral
Formula: C15H20N2O6S
SMILES:   S(=O)(=O)(NCC(O)COc1ccc(OC)cc1)c1c(noc1C)C
InChI:   InChI=1/C15H20N2O6S/c1-10-15(11(2)23-17-10)24(19,20)16-8-12(18)9-22-14-6-4-13(21-3)5-7-14/h4-7,12,16,18H,8-9H2,1-3H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=69.8092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.399 g/mol  logS: -2.18855  SlogP: 1.01824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04492  Sterimol/B1: 2.55567  Sterimol/B2: 3.76131  Sterimol/B3: 5.48193
  Sterimol/B4: 6.12815  Sterimol/L: 18.4355 
 
 Surface and Volume Properties
  Accessible surface: 596.43  Positive charged surface: 358.271  Negative charged surface: 238.159  Volume: 313.625
  Hydrophobic surface: 443.245  Hydrophilic surface: 153.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: no related molecules available.