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CHEMDIV-ZINC00427507

 MMsINC code: MMs00852253
Type: Tautomer
Formula: C21H21N3S
SMILES:   s1cccc1-c1nc2n(C=C(C=C2)C)c1Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C21H21N3S/c1-14(2)16-7-9-17(10-8-16)22-21-20(18-5-4-12-25-18)23-19-11-6-15(3)13-24(19)21/h4-14,22H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.486 g/mol  logS: -6.08634  SlogP: 6.3662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152667  Sterimol/B1: 2.17666  Sterimol/B2: 4.01307  Sterimol/B3: 4.07541
  Sterimol/B4: 12.1998  Sterimol/L: 13.8632 
 
 Surface and Volume Properties
  Accessible surface: 620.746  Positive charged surface: 356.894  Negative charged surface: 263.852  Volume: 349.375
  Hydrophobic surface: 552.024  Hydrophilic surface: 68.722
 
 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:


MMs00852252
CHEMDIV-ZINC00427507