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CHEMDIV-ZINC06752184

 MMsINC code: MMs01015330
Type: Tautomer
Formula: C17H16N4OS
SMILES:   S(CC(=O)N1CCCc2c1cccc2)c1nc2-c(n1)c[nH]cc2
InChI:   InChI=1/C17H16N4OS/c22-16(21-9-3-5-12-4-1-2-6-15(12)21)11-23-17-19-13-7-8-18-10-14(13)20-17/h1-2,4,6-8,10,18H,3,5,9,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.408 g/mol  logS: -4.44566  SlogP: 2.98097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110215  Sterimol/B1: 2.64263  Sterimol/B2: 3.25045  Sterimol/B3: 3.45925
  Sterimol/B4: 6.09255  Sterimol/L: 18.4711 
 
 Surface and Volume Properties
  Accessible surface: 564.624  Positive charged surface: 328.063  Negative charged surface: 236.56  Volume: 299.875
  Hydrophobic surface: 449.273  Hydrophilic surface: 115.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01015329
CHEMDIV-ZINC06752184