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ENAMINE-ZINC06881483

 MMsINC code: MMs01709824
Type: Neutral
Formula: C20H28N4O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C)c1ccc(nc1)N(Cc1cc(OC)c(OC)cc1)C
InChI:   InChI=1/C20H28N4O4S/c1-22-9-11-24(12-10-22)29(25,26)17-6-8-20(21-14-17)23(2)15-16-5-7-18(27-3)19(13-16)28-4/h5-8,13-14H,9-12,15H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.534 g/mol  logS: -2.19436  SlogP: 1.9377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168397  Sterimol/B1: 2.36335  Sterimol/B2: 2.72812  Sterimol/B3: 5.96971
  Sterimol/B4: 9.37613  Sterimol/L: 15.1081 
 
 Surface and Volume Properties
  Accessible surface: 646.064  Positive charged surface: 514.823  Negative charged surface: 131.242  Volume: 394.5
  Hydrophobic surface: 553.383  Hydrophilic surface: 92.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs01709825
ENAMINE-ZINC06881483