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MMsINC code: MMs01365545

Type: Neutral
Formula: C₁₇H₁₈N₂O₆S₂

SMILES:

S(C)c1cc(OC)c(cc1)C(OCC(=O)Nc1ccc(S(=O)(=O)N)cc1)=O

InChI:

InChI=1/C17H18N2O6S2/c1-24-15-9-12(26-2)5-8-14(15)17(21)25-10-16(20)19-11-3-6-13(7-4-11)27(18,22)23/h3-9H,10H2,1-2H3,(H,19,20)(H2,18,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6643 kcal/mol

Physical Properties
Molecular Weight: 410.471 g/mol	logS: -5.06143	SlogP: 1.86	Reactive groups: 0

Topological Properties
Globularity: 0.0141866	Sterimol/B1: 2.57372	Sterimol/B2: 2.69785	Sterimol/B3: 3.54177
Sterimol/B4: 8.99127	Sterimol/L: 20.0204

Surface and Volume Properties
Accessible surface: 669.984	Positive charged surface: 387.085	Negative charged surface: 282.898	Volume: 347.125
Hydrophobic surface: 414.382	Hydrophilic surface: 255.602

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01365546
ENAMINE-ZINC03313714