MMsINC Database Search


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MMsINC code: MMs00379387

Type: Neutral
Formula: C₂₁H₁₉N₃O₃S

SMILES:

S(CC(=O)Nc1cc(OC)cc(OC)c1)c1nc2cc(ccc2cc1C#N)C

InChI:

InChI=1/C21H19N3O3S/c1-13-4-5-14-7-15(11-22)21(24-19(14)6-13)28-12-20(25)23-16-8-17(26-2)10-18(9-16)27-3/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)=107.234 kcal/mol

Physical Properties
Molecular Weight: 393.467 g/mol	logS: -6.22812	SlogP: 4.1629	Reactive groups: 0

Topological Properties
Globularity: 0.0145712	Sterimol/B1: 2.01956	Sterimol/B2: 2.39854	Sterimol/B3: 3.55087
Sterimol/B4: 10.1282	Sterimol/L: 19.1578

Surface and Volume Properties
Accessible surface: 685.92	Positive charged surface: 440.806	Negative charged surface: 239.803	Volume: 368.5
Hydrophobic surface: 504.885	Hydrophilic surface: 181.035

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.