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MMsINC code: MMs00265921

Type: Ionized
Formula: C₁₃H₁₃N₂O₄S-

SMILES:

S(=O)(=O)(NCCCC(=O)[O-])c1c2ncccc2ccc1

InChI:

InChI=1/C13H14N2O4S/c16-12(17)7-3-9-15-20(18,19)11-6-1-4-10-5-2-8-14-13(10)11/h1-2,4-6,8,15H,3,7,9H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.341 kcal/mol

Physical Properties
Molecular Weight: 293.323 g/mol	logS: -2.15138	SlogP: 0.0432	Reactive groups: 0

Topological Properties
Globularity: 0.11872	Sterimol/B1: 2.117	Sterimol/B2: 3.44403	Sterimol/B3: 5.60979
Sterimol/B4: 7.08421	Sterimol/L: 13.5972

Surface and Volume Properties
Accessible surface: 497.297	Positive charged surface: 265.809	Negative charged surface: 225.919	Volume: 254
Hydrophobic surface: 311.996	Hydrophilic surface: 185.301

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00265920
ASINEX-ZINC02229691