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PUBCHEM-ZINC05613962

 MMsINC code: MMs03324753
Type: Neutral
Formula: C15H24N2O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(C)C)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C15H24N2O4S/c1-12(2)16-7-9-17(10-8-16)22(18,19)13-5-6-14(20-3)15(11-13)21-4/h5-6,11-12H,7-10H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.433 g/mol  logS: -2.10035  SlogP: 1.4185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715805  Sterimol/B1: 2.46908  Sterimol/B2: 3.05273  Sterimol/B3: 5.92226
  Sterimol/B4: 6.47222  Sterimol/L: 16.5018 
 
 Surface and Volume Properties
  Accessible surface: 567.542  Positive charged surface: 425.512  Negative charged surface: 142.03  Volume: 307.75
  Hydrophobic surface: 455.767  Hydrophilic surface: 111.775
 
 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


MMs03324754
PUBCHEM-ZINC05613962