MMsINC Database Search


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MMsINC code: MMs01851572

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S

SMILES:

S(CC(=O)Nc1cc(ccc1C)C)c1ncnc2c1oc1c2cccc1

InChI:

InChI=1/C20H17N3O2S/c1-12-7-8-13(2)15(9-12)23-17(24)10-26-20-19-18(21-11-22-20)14-5-3-4-6-16(14)25-19/h3-9,11H,10H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4863 kcal/mol

Physical Properties
Molecular Weight: 363.441 g/mol	logS: -7.51203	SlogP: 4.72364	Reactive groups: 0

Topological Properties
Globularity: 0.0109893	Sterimol/B1: 2.05043	Sterimol/B2: 2.25139	Sterimol/B3: 3.33422
Sterimol/B4: 8.39629	Sterimol/L: 19.7429

Surface and Volume Properties
Accessible surface: 630.63	Positive charged surface: 382.419	Negative charged surface: 242.3	Volume: 338
Hydrophobic surface: 489.987	Hydrophilic surface: 140.643

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.