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COMGENEX-ZINC06709633

 MMsINC code: MMs01190620
Type: Neutral
Formula: C22H32N2O4S
SMILES:   S(Oc1cc(N(CC)CC)ccc1CNCC(C)C)(=O)(=O)c1ccc(OC)cc1
InChI:   InChI=1/C22H32N2O4S/c1-6-24(7-2)19-9-8-18(16-23-15-17(3)4)22(14-19)28-29(25,26)21-12-10-20(27-5)11-13-21/h8-14,17,23H,6-7,15-16H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.574 g/mol  logS: -4.58567  SlogP: 4.3211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111324  Sterimol/B1: 2.4896  Sterimol/B2: 2.68551  Sterimol/B3: 6.06874
  Sterimol/B4: 9.58984  Sterimol/L: 18.2062 
 
 Surface and Volume Properties
  Accessible surface: 690.988  Positive charged surface: 463.245  Negative charged surface: 227.743  Volume: 415.875
  Hydrophobic surface: 523.822  Hydrophilic surface: 167.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01190621
COMGENEX-ZINC06709633