MMsINC Database Search


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MMsINC code: MMs01369971

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S

SMILES:

S(=O)(=O)(NCC(OCC(=O)N(C)c1ccccc1)=O)c1ccc(cc1)C

InChI:

InChI=1/C18H20N2O5S/c1-14-8-10-16(11-9-14)26(23,24)19-12-18(22)25-13-17(21)20(2)15-6-4-3-5-7-15/h3-11,19H,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6749 kcal/mol

Physical Properties
Molecular Weight: 376.433 g/mol	logS: -3.99539	SlogP: 1.47952	Reactive groups: 1

Topological Properties
Globularity: 0.0511425	Sterimol/B1: 2.34117	Sterimol/B2: 2.92067	Sterimol/B3: 4.87729
Sterimol/B4: 7.97412	Sterimol/L: 18.9589

Surface and Volume Properties
Accessible surface: 655.564	Positive charged surface: 378.777	Negative charged surface: 276.786	Volume: 339.75
Hydrophobic surface: 496.924	Hydrophilic surface: 158.64

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.