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MAYBRIDGE-ZINC01037879

 MMsINC code: MMs02152473
Type: Tautomer
Formula: C19H15N3S
SMILES:   S(Cc1ccc(cc1)-c1[nH]c2c(n1)cccc2)c1ncccc1
InChI:   InChI=1/C19H15N3S/c1-2-6-17-16(5-1)21-19(22-17)15-10-8-14(9-11-15)13-23-18-7-3-4-12-20-18/h1-12H,13H2,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.416 g/mol  logS: -6.33266  SlogP: 5.1836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272234  Sterimol/B1: 3.3035  Sterimol/B2: 3.75438  Sterimol/B3: 3.90979
  Sterimol/B4: 4.6083  Sterimol/L: 20.309 
 
 Surface and Volume Properties
  Accessible surface: 592.754  Positive charged surface: 337.087  Negative charged surface: 255.666  Volume: 306
  Hydrophobic surface: 511.335  Hydrophilic surface: 81.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02152472
MAYBRIDGE-ZINC01037879