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NIH-ZINC02746145

 MMsINC code: MMs02524218
Type: Neutral
Formula: C14H24N2O3S
SMILES:   S(=O)(=O)(NCCCN(CC)CC)c1ccc(OC)cc1
InChI:   InChI=1/C14H24N2O3S/c1-4-16(5-2)12-6-11-15-20(17,18)14-9-7-13(19-3)8-10-14/h7-10,15H,4-6,11-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.423 g/mol  logS: -2.02732  SlogP: 1.7054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589695  Sterimol/B1: 2.48718  Sterimol/B2: 2.96935  Sterimol/B3: 4.46283
  Sterimol/B4: 8.43125  Sterimol/L: 16.3581 
 
 Surface and Volume Properties
  Accessible surface: 575.031  Positive charged surface: 399.69  Negative charged surface: 175.341  Volume: 294.25
  Hydrophobic surface: 436.567  Hydrophilic surface: 138.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02524219
NIH-ZINC02746145