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ANALYTICONDISCOVERY-ZINC04235835

 MMsINC code: MMs00031583
Type: Neutral
Formula: C18H24N2O7S
SMILES:   S(=O)(=O)(NC1C2OCC(OC(=O)Nc3ccc(cc3)C(=O)C)C2OC1)CCC
InChI:   InChI=1/C18H24N2O7S/c1-3-8-28(23,24)20-14-9-25-17-15(10-26-16(14)17)27-18(22)19-13-6-4-12(5-7-13)11(2)21/h4-7,14-17,20H,3,8-10H2,1-2H3,(H,19,22)/t14-,15+,16+,17+/m0/s1

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Potential Energy
Epot(MMFF94)=77.3809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.463 g/mol  logS: -2.89646  SlogP: 1.3019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347007  Sterimol/B1: 2.10349  Sterimol/B2: 3.58182  Sterimol/B3: 4.01283
  Sterimol/B4: 6.70341  Sterimol/L: 22.4398 
 
 Surface and Volume Properties
  Accessible surface: 687.885  Positive charged surface: 446.907  Negative charged surface: 240.978  Volume: 360.75
  Hydrophobic surface: 469.009  Hydrophilic surface: 218.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.