MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00674890

Type: Ionized
Formula: C₂₀H₂₁N₂O₄S-

SMILES:

S=C(Nc1cc(ccc1C)C(=O)[O-])NC(=O)COc1ccc(cc1)C(C)C

InChI:

InChI=1/C20H22N2O4S/c1-12(2)14-6-8-16(9-7-14)26-11-18(23)22-20(27)21-17-10-15(19(24)25)5-4-13(17)3/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)=79.975 kcal/mol

Physical Properties
Molecular Weight: 385.464 g/mol	logS: -6.78986	SlogP: 2.37392	Reactive groups: 0

Topological Properties
Globularity: 0.0430313	Sterimol/B1: 2.30912	Sterimol/B2: 2.96656	Sterimol/B3: 4.92939
Sterimol/B4: 7.43582	Sterimol/L: 20.7243

Surface and Volume Properties
Accessible surface: 689.893	Positive charged surface: 372.886	Negative charged surface: 317.008	Volume: 370
Hydrophobic surface: 437.291	Hydrophilic surface: 252.602

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

search links for this molecule:

Parent related molecule:

MMs00674889
CHEMBRIDGE-ZINC01157997