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IFLAB-ZINC04505276

 MMsINC code: MMs02056612
Type: Neutral
Formula: C15H17NO4S2
SMILES:   S(=O)(=O)(N(C)C1CCS(=O)(=O)C1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C15H17NO4S2/c1-16(14-8-9-21(17,18)11-14)22(19,20)15-7-6-12-4-2-3-5-13(12)10-15/h2-7,10,14H,8-9,11H2,1H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=47.4762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.436 g/mol  logS: -3.6381  SlogP: 1.6474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109382  Sterimol/B1: 2.4491  Sterimol/B2: 3.00696  Sterimol/B3: 5.1962
  Sterimol/B4: 6.3742  Sterimol/L: 15.4602 
 
 Surface and Volume Properties
  Accessible surface: 525.543  Positive charged surface: 260.777  Negative charged surface: 253.809  Volume: 289
  Hydrophobic surface: 394.435  Hydrophilic surface: 131.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.