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CHEMBRIDGE-ZINC01060015

 MMsINC code: MMs00655794
Type: Ionized
Formula: C15H17N4O3S+
SMILES:   S=C1Nc2c(cc(OC)c(OC)c2)C(=O)N1CCc1[nH+]c[nH]c1
InChI:   InChI=1/C15H16N4O3S/c1-21-12-5-10-11(6-13(12)22-2)18-15(23)19(14(10)20)4-3-9-7-16-8-17-9/h5-8H,3-4H2,1-2H3,(H,16,17)(H,18,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.392 g/mol  logS: -3.72975  SlogP: 1.24127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186728  Sterimol/B1: 2.17911  Sterimol/B2: 2.70021  Sterimol/B3: 2.85537
  Sterimol/B4: 9.42817  Sterimol/L: 17.5338 
 
 Surface and Volume Properties
  Accessible surface: 571.698  Positive charged surface: 446.784  Negative charged surface: 124.914  Volume: 301.875
  Hydrophobic surface: 340.213  Hydrophilic surface: 231.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00655793
CHEMBRIDGE-ZINC01060015