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MMsINC code: MMs01989327

Type: Ionized
Formula: C₁₇H₁₃N₂O₄S-

SMILES:

S1C(Nc2ccc(cc2)C(=O)[O-])C(=O)N(Cc2ccccc2)C1=O

InChI:

InChI=1/C17H14N2O4S/c20-15-14(18-13-8-6-12(7-9-13)16(21)22)24-17(23)19(15)10-11-4-2-1-3-5-11/h1-9,14,18H,10H2,(H,21,22)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3715 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -4.71039	SlogP: 1.9501	Reactive groups: 0

Topological Properties
Globularity: 0.0658004	Sterimol/B1: 2.84048	Sterimol/B2: 3.27901	Sterimol/B3: 4.78014
Sterimol/B4: 5.04161	Sterimol/L: 18.066

Surface and Volume Properties
Accessible surface: 559.171	Positive charged surface: 262.446	Negative charged surface: 296.725	Volume: 300.625
Hydrophobic surface: 345.905	Hydrophilic surface: 213.266

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

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Parent related molecule:

MMs01989326
IFLAB-ZINC02455811