MMsINC Database Search


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MMsINC code: MMs01580907

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(=O)NC1CC1)c1ccc(OCC)cc1

InChI:

InChI=1/C18H20N2O4S/c1-2-24-16-8-10-17(11-9-16)25(22,23)20-15-5-3-4-13(12-15)18(21)19-14-6-7-14/h3-5,8-12,14,20H,2,6-7H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5238 kcal/mol

Physical Properties
Molecular Weight: 360.434 g/mol	logS: -4.12282	SlogP: 2.7783	Reactive groups: 0

Topological Properties
Globularity: 0.115009	Sterimol/B1: 2.13988	Sterimol/B2: 4.18736	Sterimol/B3: 4.36727
Sterimol/B4: 10.2522	Sterimol/L: 16.0569

Surface and Volume Properties
Accessible surface: 627.291	Positive charged surface: 372.914	Negative charged surface: 254.377	Volume: 332.75
Hydrophobic surface: 431.408	Hydrophilic surface: 195.883

Pharmacophoric Properties
Hydrogen bond donors: 2	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.