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CHEMDIV-ZINC03044686

 MMsINC code: MMs00907372
Type: Neutral
Formula: C22H24N2O5S
SMILES:   S(=O)(=O)(N1CC(N(CC1)c1cc(ccc1)C)C)c1cc2c(oc(C(O)=O)c2C)cc1
InChI:   InChI=1/C22H24N2O5S/c1-14-5-4-6-17(11-14)24-10-9-23(13-15(24)2)30(27,28)18-7-8-20-19(12-18)16(3)21(29-20)22(25)26/h4-8,11-12,15H,9-10,13H2,1-3H3,(H,25,26)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=132.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.509 g/mol  logS: -5.69828  SlogP: 3.64724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798986  Sterimol/B1: 2.21491  Sterimol/B2: 2.49242  Sterimol/B3: 6.48151
  Sterimol/B4: 6.73042  Sterimol/L: 19.9893 
 
 Surface and Volume Properties
  Accessible surface: 679.891  Positive charged surface: 411.684  Negative charged surface: 262.352  Volume: 391.25
  Hydrophobic surface: 495.477  Hydrophilic surface: 184.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00907373
CHEMDIV-ZINC03044686