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NIH-ZINC04271842

 MMsINC code: MMs02533763
Type: Neutral
Formula: C16H25N3O4S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCN(CC1)C)C)c1cc(C)c(OC)cc1
InChI:   InChI=1/C16H25N3O4S/c1-13-11-14(5-6-15(13)23-4)24(21,22)18(3)12-16(20)19-9-7-17(2)8-10-19/h5-6,11H,7-10,12H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.459 g/mol  logS: -1.6226  SlogP: 0.39812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116368  Sterimol/B1: 2.33683  Sterimol/B2: 2.38196  Sterimol/B3: 5.46114
  Sterimol/B4: 8.2566  Sterimol/L: 16.0683 
 
 Surface and Volume Properties
  Accessible surface: 588.031  Positive charged surface: 468.554  Negative charged surface: 119.476  Volume: 332.125
  Hydrophobic surface: 509.854  Hydrophilic surface: 78.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02533764
NIH-ZINC04271842