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CHEMDIV-ZINC00214886

 MMsINC code: MMs00841506
Type: Ionized
Formula: C16H18NO5S-
SMILES:   s1c(NC(=O)C2CC=CCC2C(=O)[O-])c(cc1C)C(OCC)=O
InChI:   InChI=1/C16H19NO5S/c1-3-22-16(21)12-8-9(2)23-14(12)17-13(18)10-6-4-5-7-11(10)15(19)20/h4-5,8,10-11H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)/p-1/t10-,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.6026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.388 g/mol  logS: -2.76206  SlogP: 1.50402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933819  Sterimol/B1: 2.47193  Sterimol/B2: 3.44346  Sterimol/B3: 4.05096
  Sterimol/B4: 8.90191  Sterimol/L: 15.0576 
 
 Surface and Volume Properties
  Accessible surface: 569.243  Positive charged surface: 349.386  Negative charged surface: 219.857  Volume: 302
  Hydrophobic surface: 411.881  Hydrophilic surface: 157.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00841505
CHEMDIV-ZINC00214886