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MMsINC code: MMs01350398

Type: Ionized
Formula: C₂₀H₂₅N₂O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)c1ccc(OCCC(C)C)cc1

InChI:

InChI=1/C20H26N2O4S/c1-15(2)12-14-26-18-7-5-17(6-8-18)20(23)22-13-11-16-3-9-19(10-4-16)27(21,24)25/h3-10,15H,11-14H2,1-2H3,(H3,21,22,23,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4692 kcal/mol

Physical Properties
Molecular Weight: 389.496 g/mol	logS: -5.22118	SlogP: 3.05557	Reactive groups: 0

Topological Properties
Globularity: 0.0145745	Sterimol/B1: 2.31068	Sterimol/B2: 2.51162	Sterimol/B3: 4.10405
Sterimol/B4: 6.93001	Sterimol/L: 23.8431

Surface and Volume Properties
Accessible surface: 711.724	Positive charged surface: 416.249	Negative charged surface: 295.475	Volume: 377.125
Hydrophobic surface: 517.79	Hydrophilic surface: 193.934

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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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Parent related molecule:

MMs01350397
ENAMINE-ZINC03285579