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COMGENEX-ZINC06688167

 MMsINC code: MMs01183003
Type: Neutral
Formula: C21H22N2O5S
SMILES:   s1cccc1C(=O)N1CCC2(OCC(N2C(=O)c2cc(ccc2)C)C(O)=O)CC1
InChI:   InChI=1/C21H22N2O5S/c1-14-4-2-5-15(12-14)18(24)23-16(20(26)27)13-28-21(23)7-9-22(10-8-21)19(25)17-6-3-11-29-17/h2-6,11-12,16H,7-10,13H2,1H3,(H,26,27)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=284.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.482 g/mol  logS: -4.43575  SlogP: 2.61462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120838  Sterimol/B1: 2.24598  Sterimol/B2: 3.44441  Sterimol/B3: 4.81794
  Sterimol/B4: 9.91335  Sterimol/L: 15.6825 
 
 Surface and Volume Properties
  Accessible surface: 608.939  Positive charged surface: 355.391  Negative charged surface: 253.548  Volume: 361.625
  Hydrophobic surface: 502.897  Hydrophilic surface: 106.042
 
 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


MMs01183004
COMGENEX-ZINC06688167