MMsINC Database Search


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MMsINC code: MMs01237147

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(=O)Nc2ccccc2)c(cc1)C

InChI:

InChI=1/C18H20N2O4S/c1-14-7-8-16(25(22,23)20-9-11-24-12-10-20)13-17(14)18(21)19-15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1169 kcal/mol

Physical Properties
Molecular Weight: 360.434 g/mol	logS: -4.03383	SlogP: 2.26822	Reactive groups: 0

Topological Properties
Globularity: 0.04435	Sterimol/B1: 2.12138	Sterimol/B2: 2.29078	Sterimol/B3: 4.90352
Sterimol/B4: 8.90512	Sterimol/L: 16.8071

Surface and Volume Properties
Accessible surface: 591.386	Positive charged surface: 372.417	Negative charged surface: 218.969	Volume: 326.875
Hydrophobic surface: 500.991	Hydrophilic surface: 90.395

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.