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CHEMBRIDGE-ZINC02393934

 MMsINC code: MMs00708718
Type: Tautomer
Formula: C16H19N3S
SMILES:   s1cccc1CNc1nc2c(n1CCCC)cccc2
InChI:   InChI=1/C16H19N3S/c1-2-3-10-19-15-9-5-4-8-14(15)18-16(19)17-12-13-7-6-11-20-13/h4-9,11H,2-3,10,12H2,1H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.415 g/mol  logS: -4.71556  SlogP: 5.0428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728484  Sterimol/B1: 2.49573  Sterimol/B2: 2.53379  Sterimol/B3: 4.51903
  Sterimol/B4: 9.99102  Sterimol/L: 15.4919 
 
 Surface and Volume Properties
  Accessible surface: 563.654  Positive charged surface: 333.827  Negative charged surface: 229.827  Volume: 289.125
  Hydrophobic surface: 502.121  Hydrophilic surface: 61.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00708717
CHEMBRIDGE-ZINC02393934