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MMsINC code: MMs03803887

Type: Ionized
Formula: C₂₀H₂₁N₂O₄S-

SMILES:

S=C(Nc1cccc(C(=O)[O-])c1C)NC(=O)c1cc(OCC(C)C)ccc1

InChI:

InChI=1/C20H22N2O4S/c1-12(2)11-26-15-7-4-6-14(10-15)18(23)22-20(27)21-17-9-5-8-16(13(17)3)19(24)25/h4-10,12H,11H2,1-3H3,(H,24,25)(H2,21,22,23,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5764 kcal/mol

Physical Properties
Molecular Weight: 385.464 g/mol	logS: -5.98981	SlogP: 2.52012	Reactive groups: 0

Topological Properties
Globularity: 0.0437995	Sterimol/B1: 2.38796	Sterimol/B2: 3.89606	Sterimol/B3: 5.07231
Sterimol/B4: 7.12329	Sterimol/L: 21.2382

Surface and Volume Properties
Accessible surface: 687.945	Positive charged surface: 368.377	Negative charged surface: 319.568	Volume: 365.625
Hydrophobic surface: 457.748	Hydrophilic surface: 230.197

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs03803886
PUBCHEM-ZINC06571318