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COMGENEX-ZINC06688166

 MMsINC code: MMs01183002
Type: Ionized
Formula: C21H21N2O5S-
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)/p-1/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=73.6184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.474 g/mol  logS: -4.6962  SlogP: 1.27992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153776  Sterimol/B1: 2.20665  Sterimol/B2: 4.54343  Sterimol/B3: 4.75767
  Sterimol/B4: 7.60889  Sterimol/L: 16.5445 
 
 Surface and Volume Properties
  Accessible surface: 624.023  Positive charged surface: 341.002  Negative charged surface: 283.021  Volume: 374.25
  Hydrophobic surface: 507.861  Hydrophilic surface: 116.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01183001
COMGENEX-ZINC06688166