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MMsINC code: MMs02374126

Type: Ionized
Formula: C₁₅H₁₃N₂O₆S-

SMILES:

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

InChI:

InChI=1/C15H14N2O6S/c1-9-2-5-11(6-3-9)24(22,23)17-15(21)16-10-4-7-12(14(19)20)13(18)8-10/h2-8,18H,1H3,(H,19,20)(H2,16,17,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-32.1046 kcal/mol

Physical Properties
Molecular Weight: 349.343 g/mol	logS: -3.81696	SlogP: 0.57452	Reactive groups: 0

Topological Properties
Globularity: 0.0863358	Sterimol/B1: 2.36788	Sterimol/B2: 2.95277	Sterimol/B3: 4.96226
Sterimol/B4: 7.95884	Sterimol/L: 16.5155

Surface and Volume Properties
Accessible surface: 555.764	Positive charged surface: 259.899	Negative charged surface: 295.865	Volume: 291.25
Hydrophobic surface: 320.555	Hydrophilic surface: 235.209

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs02374125
NCID-ZINC01862266