MMsINC Database Search


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MMsINC code: MMs00213307

Type: Neutral
Formula: C₂₀H₂₀N₂O₂S

SMILES:

S(CC(=O)Nc1ccc(OCC)cc1)c1nc2c(cc1C)cccc2

InChI:

InChI=1/C20H20N2O2S/c1-3-24-17-10-8-16(9-11-17)21-19(23)13-25-20-14(2)12-15-6-4-5-7-18(15)22-20/h4-12H,3,13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8239 kcal/mol

Physical Properties
Molecular Weight: 352.458 g/mol	logS: -5.84057	SlogP: 4.67272	Reactive groups: 0

Topological Properties
Globularity: 0.0101727	Sterimol/B1: 2.83839	Sterimol/B2: 2.9978	Sterimol/B3: 5.28188
Sterimol/B4: 5.39557	Sterimol/L: 21.3135

Surface and Volume Properties
Accessible surface: 647.936	Positive charged surface: 396.914	Negative charged surface: 245.058	Volume: 343.5
Hydrophobic surface: 530.061	Hydrophilic surface: 117.875

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.