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MMsINC code: MMs01680743

Type: Neutral
Formula: C₂₁H₁₉N₃O₃S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(=O)Nc1ccccc1OC)c1ncccc1

InChI:

InChI=1/C21H19N3O3S/c1-27-18-7-3-2-6-17(18)24-21(26)15-9-11-16(12-10-15)23-19(25)14-28-20-8-4-5-13-22-20/h2-13H,14H2,1H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.019 kcal/mol

Physical Properties
Molecular Weight: 393.467 g/mol	logS: -5.4762	SlogP: 4.0733	Reactive groups: 0

Topological Properties
Globularity: 0.00590858	Sterimol/B1: 2.51601	Sterimol/B2: 2.58028	Sterimol/B3: 2.85006
Sterimol/B4: 7.46847	Sterimol/L: 22.8797

Surface and Volume Properties
Accessible surface: 685.934	Positive charged surface: 429.748	Negative charged surface: 256.186	Volume: 365.25
Hydrophobic surface: 558.648	Hydrophilic surface: 127.286

Pharmacophoric Properties
Hydrogen bond donors: 2	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.