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COMGENEX-ZINC06687871

 MMsINC code: MMs01182426
Type: Neutral
Formula: C21H22N2O5S
SMILES:   s1cccc1CC(=O)N1CCC2(OCC(N2C(=O)c2ccccc2)C(O)=O)CC1
InChI:   InChI=1/C21H22N2O5S/c24-18(13-16-7-4-12-29-16)22-10-8-21(9-11-22)23(17(14-28-21)20(26)27)19(25)15-5-2-1-3-6-15/h1-7,12,17H,8-11,13-14H2,(H,26,27)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=215.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.482 g/mol  logS: -4.0233  SlogP: 2.23507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735965  Sterimol/B1: 2.88846  Sterimol/B2: 3.73464  Sterimol/B3: 3.75239
  Sterimol/B4: 8.28958  Sterimol/L: 17.0931 
 
 Surface and Volume Properties
  Accessible surface: 620.437  Positive charged surface: 368.892  Negative charged surface: 251.545  Volume: 364.875
  Hydrophobic surface: 519.986  Hydrophilic surface: 100.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01182427
COMGENEX-ZINC06687871