MMsINC Database Search


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MMsINC code: MMs00218091

Type: Neutral
Formula: C₂₂H₂₁N₃O₂S

SMILES:

S(CC(=O)NCc1ccc(OC)cc1)c1nc2cc(C)c(cc2cc1C#N)C

InChI:

InChI=1/C22H21N3O2S/c1-14-8-17-10-18(11-23)22(25-20(17)9-15(14)2)28-13-21(26)24-12-16-4-6-19(27-3)7-5-16/h4-10H,12-13H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4612 kcal/mol

Physical Properties
Molecular Weight: 391.495 g/mol	logS: -6.5957	SlogP: 4.40682	Reactive groups: 0

Topological Properties
Globularity: 0.0264077	Sterimol/B1: 3.22058	Sterimol/B2: 3.38426	Sterimol/B3: 4.03093
Sterimol/B4: 9.63819	Sterimol/L: 19.8082

Surface and Volume Properties
Accessible surface: 700.591	Positive charged surface: 430.556	Negative charged surface: 264.725	Volume: 377.375
Hydrophobic surface: 520.392	Hydrophilic surface: 180.199

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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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Ions/Tautomers related molecules: no related molecules available.