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COMGENEX-ZINC06688166

 MMsINC code: MMs01183001
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-/m0/s1

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Potential Energy
Epot(MMFF94)=283.303 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: 0.131901  Sterimol/B1: 1.969  Sterimol/B2: 4.16478  Sterimol/B3: 4.20378
  Sterimol/B4: 10.0248  Sterimol/L: 15.4619 
 
 Surface and Volume Properties
  Accessible surface: 600.871  Positive charged surface: 353.954  Negative charged surface: 246.917  Volume: 361.5
  Hydrophobic surface: 494.07  Hydrophilic surface: 106.801
 
 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


MMs01183002
COMGENEX-ZINC06688166