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MMsINC code: MMs01954963

Type: Ionized
Formula: C₁₇H₁₁N₂O₄S₃-

SMILES:

S1\C(=C/c2sccc2)\C(=O)N(CC(=O)Nc2ccccc2C(=O)[O-])C1=S

InChI:

InChI=1/C17H12N2O4S3/c20-14(18-12-6-2-1-5-11(12)16(22)23)9-19-15(21)13(26-17(19)24)8-10-4-3-7-25-10/h1-8H,9H2,(H,18,20)(H,22,23)/p-1/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9191 kcal/mol

Physical Properties
Molecular Weight: 403.483 g/mol	logS: -6.2709	SlogP: 1.9515	Reactive groups: 0

Topological Properties
Globularity: 0.0868218	Sterimol/B1: 2.78349	Sterimol/B2: 3.68954	Sterimol/B3: 4.72738
Sterimol/B4: 7.63435	Sterimol/L: 16.9043

Surface and Volume Properties
Accessible surface: 609.306	Positive charged surface: 229.514	Negative charged surface: 379.792	Volume: 333.75
Hydrophobic surface: 368.993	Hydrophilic surface: 240.313

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:

MMs01954962
IBS-ZINC05529058