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COMGENEX-ZINC06832723

 MMsINC code: MMs01212015
Type: Neutral
Formula: C16H22N2O4S
SMILES:   S1CC(=O)N(C(C(=O)NCCOC)C)C1c1ccc(OC)cc1
InChI:   InChI=1/C16H22N2O4S/c1-11(15(20)17-8-9-21-2)18-14(19)10-23-16(18)12-4-6-13(22-3)7-5-12/h4-7,11,16H,8-10H2,1-3H3,(H,17,20)/t11-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.428 g/mol  logS: -3.13927  SlogP: 1.5158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120574  Sterimol/B1: 2.15336  Sterimol/B2: 5.72527  Sterimol/B3: 5.88139
  Sterimol/B4: 6.29462  Sterimol/L: 15.5093 
 
 Surface and Volume Properties
  Accessible surface: 594.446  Positive charged surface: 439.684  Negative charged surface: 154.762  Volume: 319.625
  Hydrophobic surface: 466.895  Hydrophilic surface: 127.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.