MMsINC Database Search


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MMsINC code: MMs00185005

Type: Neutral
Formula: C₂₀H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ncccc1)c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3886 kcal/mol

Physical Properties
Molecular Weight: 381.456 g/mol	logS: -3.95755	SlogP: 2.8597	Reactive groups: 0

Topological Properties
Globularity: 0.0822674	Sterimol/B1: 2.46462	Sterimol/B2: 3.47616	Sterimol/B3: 4.6866
Sterimol/B4: 10.3325	Sterimol/L: 17.2298

Surface and Volume Properties
Accessible surface: 644.737	Positive charged surface: 373.161	Negative charged surface: 271.576	Volume: 355.25
Hydrophobic surface: 543.997	Hydrophilic surface: 100.74

Pharmacophoric Properties
Hydrogen bond donors: 1	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.