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CHEMDIV-ZINC04675616

 MMsINC code: MMs00941428
Type: Ionized
Formula: C16H18NO5S-
SMILES:   S(=O)(=O)(NC1CCCCC1)c1cc2c(oc(C(=O)[O-])c2C)cc1
InChI:   InChI=1/C16H19NO5S/c1-10-13-9-12(7-8-14(13)22-15(10)16(18)19)23(20,21)17-11-5-3-2-4-6-11/h7-9,11,17H,2-6H2,1H3,(H,18,19)/p-1

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Potential Energy
Epot(MMFF94)=13.5617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.388 g/mol  logS: -4.68257  SlogP: 1.71572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171539  Sterimol/B1: 2.16836  Sterimol/B2: 3.98918  Sterimol/B3: 5.77481
  Sterimol/B4: 6.70025  Sterimol/L: 14.8601 
 
 Surface and Volume Properties
  Accessible surface: 538.682  Positive charged surface: 297.769  Negative charged surface: 237.77  Volume: 295.375
  Hydrophobic surface: 361.135  Hydrophilic surface: 177.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00941427
CHEMDIV-ZINC04675616