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KEYORGANICS-ZINC04089501

 MMsINC code: MMs02121937
Type: Ionized
Formula: C18H20NO4S-
SMILES:   S(=O)(=O)(NC(CC(=O)[O-])c1ccc(cc1)C(C)C)c1ccccc1
InChI:   InChI=1/C18H21NO4S/c1-13(2)14-8-10-15(11-9-14)17(12-18(20)21)19-24(22,23)16-6-4-3-5-7-16/h3-11,13,17,19H,12H2,1-2H3,(H,20,21)/p-1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.73532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.427 g/mol  logS: -4.63333  SlogP: 2.0651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107346  Sterimol/B1: 3.49921  Sterimol/B2: 4.14272  Sterimol/B3: 4.47576
  Sterimol/B4: 6.98048  Sterimol/L: 15.8976 
 
 Surface and Volume Properties
  Accessible surface: 572.993  Positive charged surface: 314.704  Negative charged surface: 258.289  Volume: 324.125
  Hydrophobic surface: 397.281  Hydrophilic surface: 175.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02121936
KEYORGANICS-ZINC04089501