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MMsINC code: MMs02131868

Type: Ionized
Formula: C₁₇H₁₃N₂O₄S-

SMILES:

S(C1CC(=O)N(C1=O)c1cc(ccc1)C(=O)[O-])c1ccccc1N

InChI:

InChI=1/C17H14N2O4S/c18-12-6-1-2-7-13(12)24-14-9-15(20)19(16(14)21)11-5-3-4-10(8-11)17(22)23/h1-8,14H,9,18H2,(H,22,23)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0436 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -4.66552	SlogP: 1.0565	Reactive groups: 0

Topological Properties
Globularity: 0.0497319	Sterimol/B1: 2.52814	Sterimol/B2: 3.61178	Sterimol/B3: 4.10897
Sterimol/B4: 6.24745	Sterimol/L: 16.3694

Surface and Volume Properties
Accessible surface: 543.912	Positive charged surface: 266.888	Negative charged surface: 277.024	Volume: 300.25
Hydrophobic surface: 324.535	Hydrophilic surface: 219.377

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02131867
MAYBRIDGE-ZINC00101706