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MMsINC code: MMs02163039

Type: Ionized
Formula: C₁₇H₁₇N₂O₇S-

SMILES:

S(=O)(=O)(Nc1cc(OC)c(OC)cc1C(=O)[O-])c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H18N2O7S/c1-10(20)18-11-4-6-12(7-5-11)27(23,24)19-14-9-16(26-3)15(25-2)8-13(14)17(21)22/h4-9,19H,1-3H3,(H,18,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9871 kcal/mol

Physical Properties
Molecular Weight: 393.396 g/mol	logS: -3.58678	SlogP: 0.8265	Reactive groups: 0

Topological Properties
Globularity: 0.267461	Sterimol/B1: 3.97674	Sterimol/B2: 4.6803	Sterimol/B3: 6.35312
Sterimol/B4: 8.00691	Sterimol/L: 14.6699

Surface and Volume Properties
Accessible surface: 591.579	Positive charged surface: 352.609	Negative charged surface: 238.97	Volume: 336.375
Hydrophobic surface: 383.575	Hydrophilic surface: 208.004

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

MMs02163038
MAYBRIDGE-ZINC04297041