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MMsINC code: MMs02032971

Type: Ionized
Formula: C₁₇H₁₃N₂O₄S-

SMILES:

S1C(Nc2ccccc2)C(=O)N(Cc2ccc(cc2)C(=O)[O-])C1=O

InChI:

InChI=1/C17H14N2O4S/c20-15-14(18-13-4-2-1-3-5-13)24-17(23)19(15)10-11-6-8-12(9-7-11)16(21)22/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)=38.0989 kcal/mol

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

Topological Properties
Globularity: 0.0912691	Sterimol/B1: 3.45179	Sterimol/B2: 3.95686	Sterimol/B3: 3.99537
Sterimol/B4: 5.56219	Sterimol/L: 17.1353

Surface and Volume Properties
Accessible surface: 559.331	Positive charged surface: 258.28	Negative charged surface: 301.051	Volume: 301.25
Hydrophobic surface: 347.927	Hydrophilic surface: 211.404

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:

MMs02032970
IFLAB-ZINC04271887