MMsINC Database Search


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MMsINC code: MMs00164823

Type: Neutral
Formula: C₂₀H₁₉N₃O₃S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1ccc(NC(=O)CCc2ccccc2)cc1

InChI:

InChI=1/C20H19N3O3S/c24-20(14-9-16-6-2-1-3-7-16)22-17-10-12-18(13-11-17)27(25,26)23-19-8-4-5-15-21-19/h1-8,10-13,15H,9,14H2,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0183 kcal/mol

Physical Properties
Molecular Weight: 381.456 g/mol	logS: -4.01322	SlogP: 3.45367	Reactive groups: 0

Topological Properties
Globularity: 0.0488833	Sterimol/B1: 3.58693	Sterimol/B2: 3.93437	Sterimol/B3: 4.12395
Sterimol/B4: 6.27971	Sterimol/L: 19.7463

Surface and Volume Properties
Accessible surface: 650.222	Positive charged surface: 367.959	Negative charged surface: 282.263	Volume: 349
Hydrophobic surface: 514.313	Hydrophilic surface: 135.909

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.