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CHEMBRIDGE-ZINC02999196

 MMsINC code: MMs00749022
Type: Neutral
Formula: C13H16N2O3S
SMILES:   S=C(Nc1cc(ccc1)C(O)=O)NC(=O)CCCC
InChI:   InChI=1/C13H16N2O3S/c1-2-3-7-11(16)15-13(19)14-10-6-4-5-9(8-10)12(17)18/h4-6,8H,2-3,7H2,1H3,(H,17,18)(H2,14,15,16,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.348 g/mol  logS: -4.25943  SlogP: 2.388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200493  Sterimol/B1: 2.85804  Sterimol/B2: 3.3002  Sterimol/B3: 3.82032
  Sterimol/B4: 5.4188  Sterimol/L: 17.0546 
 
 Surface and Volume Properties
  Accessible surface: 529.057  Positive charged surface: 331.036  Negative charged surface: 198.021  Volume: 257.875
  Hydrophobic surface: 298.085  Hydrophilic surface: 230.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00749023
CHEMBRIDGE-ZINC02999196