MMsINC Database Search


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MMsINC code: MMs00226075

Type: Neutral
Formula: C₂₁H₁₉N₃O₂S

SMILES:

S(CC(=O)Nc1cc(OC)ccc1)c1nc2c(cc1C#N)c(ccc2C)C

InChI:

InChI=1/C21H19N3O2S/c1-13-7-8-14(2)20-18(13)9-15(11-22)21(24-20)27-12-19(25)23-16-5-4-6-17(10-16)26-3/h4-10H,12H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.378 kcal/mol

Physical Properties
Molecular Weight: 377.468 g/mol	logS: -6.33821	SlogP: 4.46272	Reactive groups: 0

Topological Properties
Globularity: 0.0133355	Sterimol/B1: 2.56603	Sterimol/B2: 3.22959	Sterimol/B3: 5.73509
Sterimol/B4: 6.08361	Sterimol/L: 20.181

Surface and Volume Properties
Accessible surface: 655.707	Positive charged surface: 391.061	Negative charged surface: 259.053	Volume: 357.5
Hydrophobic surface: 486.544	Hydrophilic surface: 169.163

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.