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ENAMINE-ZINC03290590

 MMsINC code: MMs01353046
Type: Neutral
Formula: C21H27N4O3S+
SMILES:   s1c2nc(nc(Nc3cc(OC)c(OC)cc3)c2c(C)c1C)C[NH+]1CCOCC1
InChI:   InChI=1/C21H26N4O3S/c1-13-14(2)29-21-19(13)20(22-15-5-6-16(26-3)17(11-15)27-4)23-18(24-21)12-25-7-9-28-10-8-25/h5-6,11H,7-10,12H2,1-4H3,(H,22,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -5.02923  SlogP: 2.75044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092776  Sterimol/B1: 3.46  Sterimol/B2: 3.85557  Sterimol/B3: 4.81984
  Sterimol/B4: 10.7562  Sterimol/L: 16.718 
 
 Surface and Volume Properties
  Accessible surface: 719.727  Positive charged surface: 545.596  Negative charged surface: 168.907  Volume: 399.75
  Hydrophobic surface: 638.353  Hydrophilic surface: 81.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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


MMs01353047
ENAMINE-ZINC03290590