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NIH-ZINC00464036

 MMsINC code: MMs02521723
Type: Neutral
Formula: C14H22N2O3S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)C(CC)CC
InChI:   InChI=1/C14H22N2O3S/c1-3-12(4-2)14(17)16-10-9-11-5-7-13(8-6-11)20(15,18)19/h5-8,12H,3-4,9-10H2,1-2H3,(H,16,17)(H2,15,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.407 g/mol  logS: -3.26043  SlogP: 1.42887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043475  Sterimol/B1: 2.54883  Sterimol/B2: 3.20181  Sterimol/B3: 4.10338
  Sterimol/B4: 6.32615  Sterimol/L: 17.6321 
 
 Surface and Volume Properties
  Accessible surface: 563.445  Positive charged surface: 352.264  Negative charged surface: 211.181  Volume: 288.25
  Hydrophobic surface: 357.483  Hydrophilic surface: 205.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02521724
NIH-ZINC00464036