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CHEMBRIDGE-ZINC03000508

 MMsINC code: MMs00749398
Type: Neutral
Formula: C14H18N2O3S
SMILES:   S=C(Nc1cccc(C(O)=O)c1C)NC(=O)CCCC
InChI:   InChI=1/C14H18N2O3S/c1-3-4-8-12(17)16-14(20)15-11-7-5-6-10(9(11)2)13(18)19/h5-7H,3-4,8H2,1-2H3,(H,18,19)(H2,15,16,17,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.375 g/mol  logS: -4.4199  SlogP: 2.69642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228075  Sterimol/B1: 2.56411  Sterimol/B2: 3.50963  Sterimol/B3: 4.28076
  Sterimol/B4: 4.50555  Sterimol/L: 18.7976 
 
 Surface and Volume Properties
  Accessible surface: 543.639  Positive charged surface: 346.622  Negative charged surface: 197.017  Volume: 275.25
  Hydrophobic surface: 329.207  Hydrophilic surface: 214.432
 
 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


MMs00749399
CHEMBRIDGE-ZINC03000508