MMsINC Database Search


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MMsINC code: MMs00127004

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NC1CCCC1)c1c2c(ccc1)cccc2)C

InChI:

InChI=1/C18H22N2O3S/c1-24(22,23)20(13-18(21)19-15-9-3-4-10-15)17-12-6-8-14-7-2-5-11-16(14)17/h2,5-8,11-12,15H,3-4,9-10,13H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2148 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -4.30481	SlogP: 2.6646	Reactive groups: 0

Topological Properties
Globularity: 0.104085	Sterimol/B1: 2.45864	Sterimol/B2: 3.84762	Sterimol/B3: 4.25802
Sterimol/B4: 8.20397	Sterimol/L: 16.0381

Surface and Volume Properties
Accessible surface: 581.979	Positive charged surface: 355.197	Negative charged surface: 218.073	Volume: 325.75
Hydrophobic surface: 497.509	Hydrophilic surface: 84.47

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.