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IFLAB-ZINC00123261

 MMsINC code: MMs01974406
Type: Neutral
Formula: C15H18N2O3S
SMILES:   S=C1NC(C(C(OC(C)C)=O)=C(N1)C)c1ccccc1O
InChI:   InChI=1/C15H18N2O3S/c1-8(2)20-14(19)12-9(3)16-15(21)17-13(12)10-6-4-5-7-11(10)18/h4-8,13,18H,1-3H3,(H2,16,17,21)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.386 g/mol  logS: -4.02667  SlogP: 2.2321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194585  Sterimol/B1: 2.1773  Sterimol/B2: 2.51694  Sterimol/B3: 5.0084
  Sterimol/B4: 8.94474  Sterimol/L: 13.5949 
 
 Surface and Volume Properties
  Accessible surface: 508.942  Positive charged surface: 294.981  Negative charged surface: 213.962  Volume: 285.625
  Hydrophobic surface: 316.797  Hydrophilic surface: 192.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.