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COMGENEX-ZINC06832724

 MMsINC code: MMs01212016
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4459 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: 0.159838  Sterimol/B1: 2.27696  Sterimol/B2: 2.42421  Sterimol/B3: 5.36278
  Sterimol/B4: 10.0989  Sterimol/L: 14.1795 
 
 Surface and Volume Properties
  Accessible surface: 578.937  Positive charged surface: 426.568  Negative charged surface: 152.369  Volume: 314
  Hydrophobic surface: 461.06  Hydrophilic surface: 117.877
 
 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.