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MMsINC code: MMs02305872

Type: Ionized
Formula: C₁₇H₁₃N₂O₅S-

SMILES:

S(=O)(=O)([O-])c1cc(NC(=O)c2ccc(N)cc2)c2c(c1)cccc2O

InChI:

InChI=1/C17H14N2O5S/c18-12-6-4-10(5-7-12)17(21)19-14-9-13(25(22,23)24)8-11-2-1-3-15(20)16(11)14/h1-9,20H,18H2,(H,19,21)(H,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8908 kcal/mol

Physical Properties
Molecular Weight: 357.366 g/mol	logS: -4.71327	SlogP: 2.284	Reactive groups: 0

Topological Properties
Globularity: 0.0237	Sterimol/B1: 2.61656	Sterimol/B2: 2.67872	Sterimol/B3: 3.14447
Sterimol/B4: 8.99969	Sterimol/L: 15.6965

Surface and Volume Properties
Accessible surface: 561.456	Positive charged surface: 265.899	Negative charged surface: 284.98	Volume: 300.375
Hydrophobic surface: 323.559	Hydrophilic surface: 237.897

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 3	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:

MMs02305871
NCID-ZINC01669801