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CHEMDIV-ZINC03911611

 MMsINC code: MMs00920996
Type: Tautomer
Formula: C22H21N3S
SMILES:   S(C)c1ccc(cc1)-c1nc2n(C=CC(=C2)C)c1Nc1ccc(cc1)C
InChI:   InChI=1/C22H21N3S/c1-15-4-8-18(9-5-15)23-22-21(17-6-10-19(26-3)11-7-17)24-20-14-16(2)12-13-25(20)22/h4-14,23H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.497 g/mol  logS: -6.7682  SlogP: 6.21162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734742  Sterimol/B1: 2.23499  Sterimol/B2: 2.56286  Sterimol/B3: 4.91293
  Sterimol/B4: 11.5964  Sterimol/L: 17.3 
 
 Surface and Volume Properties
  Accessible surface: 642.739  Positive charged surface: 358.441  Negative charged surface: 284.298  Volume: 360
  Hydrophobic surface: 572.87  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:


MMs00920995
CHEMDIV-ZINC03911611