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CHEMDIV-ZINC06893255

 MMsINC code: MMs01054866
Type: Neutral
Formula: C17H18N2O5S2
SMILES:   s1cccc1CNC(=O)CCS(=O)(=O)c1cc2OCC(=O)Nc2cc1C
InChI:   InChI=1/C17H18N2O5S2/c1-11-7-13-14(24-10-17(21)19-13)8-15(11)26(22,23)6-4-16(20)18-9-12-3-2-5-25-12/h2-3,5,7-8H,4,6,9-10H2,1H3,(H,18,20)(H,19,21)

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Potential Energy
Epot(MMFF94)=63.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.472 g/mol  logS: -3.71641  SlogP: 2.13402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417066  Sterimol/B1: 2.43379  Sterimol/B2: 3.69408  Sterimol/B3: 4.08995
  Sterimol/B4: 6.51549  Sterimol/L: 20.8616 
 
 Surface and Volume Properties
  Accessible surface: 633.674  Positive charged surface: 343.482  Negative charged surface: 290.192  Volume: 336.875
  Hydrophobic surface: 440.472  Hydrophilic surface: 193.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.