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CHEMBRIDGE-ZINC01060015

 MMsINC code: MMs00655793
Type: Neutral
Formula: C15H16N4O3S
SMILES:   S=C1Nc2c(cc(OC)c(OC)c2)C(=O)N1CCc1nc[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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.384 g/mol  logS: -3.75414  SlogP: 1.82217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260007  Sterimol/B1: 2.17511  Sterimol/B2: 2.74915  Sterimol/B3: 3.2801
  Sterimol/B4: 8.66543  Sterimol/L: 17.1605 
 
 Surface and Volume Properties
  Accessible surface: 561.884  Positive charged surface: 408.177  Negative charged surface: 153.708  Volume: 296.5
  Hydrophobic surface: 369.395  Hydrophilic surface: 192.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00655794
CHEMBRIDGE-ZINC01060015