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NCID-ZINC01677521

 MMsINC code: MMs02312505
Type: Ionized
Formula: C13H18NO4S-
SMILES:   S(=O)(=O)(NC(CC(C)C)C(=O)[O-])Cc1ccccc1
InChI:   InChI=1/C13H19NO4S/c1-10(2)8-12(13(15)16)14-19(17,18)9-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3,(H,15,16)/p-1/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.356 g/mol  logS: -2.98261  SlogP: 0.537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839521  Sterimol/B1: 3.28053  Sterimol/B2: 3.77305  Sterimol/B3: 5.17568
  Sterimol/B4: 5.28798  Sterimol/L: 15.1642 
 
 Surface and Volume Properties
  Accessible surface: 503.304  Positive charged surface: 272.349  Negative charged surface: 230.954  Volume: 264.75
  Hydrophobic surface: 335.593  Hydrophilic surface: 167.711
 
 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:


MMs02312504
NCID-ZINC01677521