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MMsINC code: MMs01341797

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

S(=O)(=O)(Nc1ccc(N2CCCCC2)cc1)c1cc(ccc1OC)C(O)=O

InChI:

InChI=1/C19H22N2O5S/c1-26-17-10-5-14(19(22)23)13-18(17)27(24,25)20-15-6-8-16(9-7-15)21-11-3-2-4-12-21/h5-10,13,20H,2-4,11-12H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.394 kcal/mol

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -3.74806	SlogP: 3.1845	Reactive groups: 0

Topological Properties
Globularity: 0.12833	Sterimol/B1: 2.41482	Sterimol/B2: 2.55043	Sterimol/B3: 6.28756
Sterimol/B4: 9.04207	Sterimol/L: 15.7588

Surface and Volume Properties
Accessible surface: 622.382	Positive charged surface: 417.669	Negative charged surface: 204.713	Volume: 349.75
Hydrophobic surface: 437.575	Hydrophilic surface: 184.807

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01341798
ENAMINE-ZINC03269742