MMsINC Database Search


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MMsINC code: MMs00367569

Type: Ionized
Formula: C₁₇H₁₃N₂O₄S-

SMILES:

S1C(N(CC(=O)[O-])c2ccccc2)C(=O)N(c2ccccc2)C1=O

InChI:

InChI=1/C17H14N2O4S/c20-14(21)11-18(12-7-3-1-4-8-12)16-15(22)19(17(23)24-16)13-9-5-2-6-10-13/h1-10,16H,11H2,(H,20,21)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0448 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -4.92374	SlogP: 1.469	Reactive groups: 0

Topological Properties
Globularity: 0.127286	Sterimol/B1: 3.35802	Sterimol/B2: 4.37377	Sterimol/B3: 4.59466
Sterimol/B4: 5.80162	Sterimol/L: 15.3751

Surface and Volume Properties
Accessible surface: 533.272	Positive charged surface: 250.892	Negative charged surface: 282.38	Volume: 301.5
Hydrophobic surface: 380.698	Hydrophilic surface: 152.574

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00367568
ASINEX-ZINC04734385