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KEYORGANICS-ZINC01405375

 MMsINC code: MMs02109010
Type: Neutral
Formula: C18H20N4O4S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNc1ncnc2c1cc(OC)c(OC)c2
InChI:   InChI=1/C18H20N4O4S/c1-25-16-9-14-15(10-17(16)26-2)21-11-22-18(14)20-8-7-12-3-5-13(6-4-12)27(19,23)24/h3-6,9-11H,7-8H2,1-2H3,(H2,19,23,24)(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.448 g/mol  logS: -4.39888  SlogP: 1.94897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280346  Sterimol/B1: 2.47709  Sterimol/B2: 3.60748  Sterimol/B3: 3.62965
  Sterimol/B4: 9.04551  Sterimol/L: 20.9999 
 
 Surface and Volume Properties
  Accessible surface: 657.24  Positive charged surface: 453.474  Negative charged surface: 198.231  Volume: 347.125
  Hydrophobic surface: 428.718  Hydrophilic surface: 228.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02109011
KEYORGANICS-ZINC01405375