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PUBCHEM-ZINC02571100

 MMsINC code: MMs02902753
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)=84.6772 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: 0.050788  Sterimol/B1: 2.9762  Sterimol/B2: 3.85632  Sterimol/B3: 4.02736
  Sterimol/B4: 4.19311  Sterimol/L: 15.7772 
 
 Surface and Volume Properties
  Accessible surface: 514.331  Positive charged surface: 304.98  Negative charged surface: 209.35  Volume: 272.75
  Hydrophobic surface: 306.29  Hydrophilic surface: 208.041
 
 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


MMs02902754
PUBCHEM-ZINC02571100