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CHEMDIV-ZINC00427578

 MMsINC code: MMs00852370
Type: Tautomer
Formula: C21H19N3S
SMILES:   S(C)c1ccc(cc1)-c1nc2n(C=CC=C2)c1Nc1ccc(cc1)C
InChI:   InChI=1/C21H19N3S/c1-15-6-10-17(11-7-15)22-21-20(16-8-12-18(25-2)13-9-16)23-19-5-3-4-14-24(19)21/h3-14,22H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.47 g/mol  logS: -6.4378  SlogP: 5.82152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838144  Sterimol/B1: 2.14637  Sterimol/B2: 2.612  Sterimol/B3: 4.84734
  Sterimol/B4: 11.1114  Sterimol/L: 15.3526 
 
 Surface and Volume Properties
  Accessible surface: 614.074  Positive charged surface: 332.936  Negative charged surface: 281.138  Volume: 342.375
  Hydrophobic surface: 544.205  Hydrophilic surface: 69.869
 
 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:


MMs00852369
CHEMDIV-ZINC00427578