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IFLAB-ZINC04499692

 MMsINC code: MMs02055664
Type: Neutral
Formula: C16H16N2O5S2
SMILES:   s1cccc1S(=O)(=O)NC1CC(=O)N(C1)c1cc2OCCOc2cc1
InChI:   InChI=1/C16H16N2O5S2/c19-15-8-11(17-25(20,21)16-2-1-7-24-16)10-18(15)12-3-4-13-14(9-12)23-6-5-22-13/h1-4,7,9,11,17H,5-6,8,10H2/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=69.9359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.445 g/mol  logS: -3.35867  SlogP: 1.6031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584017  Sterimol/B1: 2.44949  Sterimol/B2: 3.99772  Sterimol/B3: 4.12171
  Sterimol/B4: 6.35856  Sterimol/L: 17.3153 
 
 Surface and Volume Properties
  Accessible surface: 576.451  Positive charged surface: 328.666  Negative charged surface: 247.785  Volume: 314.25
  Hydrophobic surface: 438.69  Hydrophilic surface: 137.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.