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MAYBRIDGE-ZINC00152203

 MMsINC code: MMs02142010
Type: Tautomer
Formula: C18H15N3S
SMILES:   s1c(ccc1-c1nc2n(c1)C=CC(=C2)CC)-c1ncccc1
InChI:   InChI=1/C18H15N3S/c1-2-13-8-10-21-12-15(20-18(21)11-13)17-7-6-16(22-17)14-5-3-4-9-19-14/h3-12H,2H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.405 g/mol  logS: -4.58491  SlogP: 4.9513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00985718  Sterimol/B1: 2.0673  Sterimol/B2: 3.47791  Sterimol/B3: 3.48007
  Sterimol/B4: 4.96845  Sterimol/L: 19.6827 
 
 Surface and Volume Properties
  Accessible surface: 566.144  Positive charged surface: 325.277  Negative charged surface: 240.867  Volume: 297.625
  Hydrophobic surface: 489.951  Hydrophilic surface: 76.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02142009
MAYBRIDGE-ZINC00152203