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COMGENEX-ZINC06688742

 MMsINC code: MMs01183751
Type: Neutral
Formula: C20H23N4O3S+
SMILES:   s1c(C(=O)N(Cc2[nH+]c([nH]c2)-c2ccccc2)CC2OCCO2)c(nc1C)C
InChI:   InChI=1/C20H22N4O3S/c1-13-18(28-14(2)22-13)20(25)24(12-17-26-8-9-27-17)11-16-10-21-19(23-16)15-6-4-3-5-7-15/h3-7,10,17H,8-9,11-12H2,1-2H3,(H,21,23)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.495 g/mol  logS: -4.25441  SlogP: 2.85084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13441  Sterimol/B1: 3.51693  Sterimol/B2: 5.65852  Sterimol/B3: 6.47569
  Sterimol/B4: 6.65171  Sterimol/L: 16.4423 
 
 Surface and Volume Properties
  Accessible surface: 648.552  Positive charged surface: 446.78  Negative charged surface: 201.772  Volume: 375.5
  Hydrophobic surface: 539.615  Hydrophilic surface: 108.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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


MMs01183752
COMGENEX-ZINC06688742