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ENAMINE-ZINC05457066

 MMsINC code: MMs01615908
Type: Neutral
Formula: C16H15N5OS
SMILES:   s1c2CCCCc2cc1C(=O)Nc1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C16H15N5OS/c22-16(15-9-11-3-1-2-4-14(11)23-15)18-12-5-7-13(8-6-12)21-10-17-19-20-21/h5-10H,1-4H2,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.396 g/mol  logS: -3.9188  SlogP: 2.85484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164444  Sterimol/B1: 2.54433  Sterimol/B2: 2.73437  Sterimol/B3: 3.47334
  Sterimol/B4: 4.65532  Sterimol/L: 18.9081 
 
 Surface and Volume Properties
  Accessible surface: 551.058  Positive charged surface: 298.959  Negative charged surface: 217.931  Volume: 291.25
  Hydrophobic surface: 462.979  Hydrophilic surface: 88.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.