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MMsINC code: MMs02719614

Type: Ionized
Formula: C₂₀H₂₁N₂O₅S-

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)Nc1ccccc1C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C20H22N2O5S/c1-14-6-8-16(9-7-14)28(26,27)22-12-10-15(11-13-22)19(23)21-18-5-3-2-4-17(18)20(24)25/h2-9,15H,10-13H2,1H3,(H,21,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1662 kcal/mol

Physical Properties
Molecular Weight: 401.463 g/mol	logS: -4.3075	SlogP: 1.39792	Reactive groups: 0

Topological Properties
Globularity: 0.0908271	Sterimol/B1: 1.969	Sterimol/B2: 3.63964	Sterimol/B3: 3.65077
Sterimol/B4: 9.03085	Sterimol/L: 15.0367

Surface and Volume Properties
Accessible surface: 627.891	Positive charged surface: 351.166	Negative charged surface: 276.725	Volume: 364.5
Hydrophobic surface: 468.891	Hydrophilic surface: 159

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02719613
PUBCHEM-ZINC00645235