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MMsINC code: MMs01559137

Type: Tautomer
Formula: C₂₀H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N1CCCc2c1cccc2)c1cc(ccc1)C(=O)c1nccn1C

InChI:

InChI=1/C20H19N3O3S/c1-22-13-11-21-20(22)19(24)16-7-4-9-17(14-16)27(25,26)23-12-5-8-15-6-2-3-10-18(15)23/h2-4,6-7,9-11,13-14H,5,8,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.464 kcal/mol

Physical Properties
Molecular Weight: 381.456 g/mol	logS: -3.9108	SlogP: 3.15177	Reactive groups: 0

Topological Properties
Globularity: 0.0614088	Sterimol/B1: 3.72986	Sterimol/B2: 3.98382	Sterimol/B3: 4.08342
Sterimol/B4: 7.68672	Sterimol/L: 16.2919

Surface and Volume Properties
Accessible surface: 594.253	Positive charged surface: 380.741	Negative charged surface: 213.511	Volume: 344.625
Hydrophobic surface: 495.197	Hydrophilic surface: 99.056

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs01559136
ENAMINE-ZINC04864583