MMsINC Database Search


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MMsINC code: MMs00212997

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)Nc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9172 kcal/mol

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

Topological Properties
Globularity: 0.0336398	Sterimol/B1: 3.05369	Sterimol/B2: 4.06402	Sterimol/B3: 4.26735
Sterimol/B4: 4.78971	Sterimol/L: 19.0795

Surface and Volume Properties
Accessible surface: 609.375	Positive charged surface: 378.51	Negative charged surface: 230.865	Volume: 328.5
Hydrophobic surface: 504.126	Hydrophilic surface: 105.249

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.