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PUBCHEM-ZINC05283589

 MMsINC code: MMs03231851
Type: Neutral
Formula: C14H18N2O3S
SMILES:   S1C(C)(C)C(NC1c1ccc(NC(=O)C)cc1)C(O)=O
InChI:   InChI=1/C14H18N2O3S/c1-8(17)15-10-6-4-9(5-7-10)12-16-11(13(18)19)14(2,3)20-12/h4-7,11-12,16H,1-3H3,(H,15,17)(H,18,19)/t11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.375 g/mol  logS: -3.00654  SlogP: 2.3073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563018  Sterimol/B1: 3.41459  Sterimol/B2: 3.92341  Sterimol/B3: 4.0505
  Sterimol/B4: 4.17898  Sterimol/L: 15.8025 
 
 Surface and Volume Properties
  Accessible surface: 511.986  Positive charged surface: 311.092  Negative charged surface: 200.894  Volume: 272.375
  Hydrophobic surface: 305.38  Hydrophilic surface: 206.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03231852
PUBCHEM-ZINC05283589