MMsINC Database Search


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MMsINC code: MMs00440913

Type: Neutral
Formula: C₂₀H₂₂N₂O₃S

SMILES:

S1(=O)(=O)N(c2c(-c3c1cccc3)cccc2)CC(=O)NC1CCCCC1

InChI:

InChI=1/C20H22N2O3S/c23-20(21-15-8-2-1-3-9-15)14-22-18-12-6-4-10-16(18)17-11-5-7-13-19(17)26(22,24)25/h4-7,10-13,15H,1-3,8-9,14H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1872 kcal/mol

Physical Properties
Molecular Weight: 370.473 g/mol	logS: -5.54689	SlogP: 3.3112	Reactive groups: 0

Topological Properties
Globularity: 0.0448442	Sterimol/B1: 2.45134	Sterimol/B2: 3.08857	Sterimol/B3: 3.98359
Sterimol/B4: 8.39401	Sterimol/L: 17.7158

Surface and Volume Properties
Accessible surface: 605.118	Positive charged surface: 357.413	Negative charged surface: 237.98	Volume: 341.75
Hydrophobic surface: 515.745	Hydrophilic surface: 89.373

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.