MMsINC Database Search


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MMsINC code: MMs00233443

Type: Ionized
Formula: C₁₆H₁₁N₂O₄S-

SMILES:

S1C(Nc2ccccc2C(=O)[O-])C(=O)N(c2ccccc2)C1=O

InChI:

InChI=1/C16H12N2O4S/c19-14-13(17-12-9-5-4-8-11(12)15(20)21)23-16(22)18(14)10-6-2-1-3-7-10/h1-9,13,17H,(H,20,21)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0636 kcal/mol

Physical Properties
Molecular Weight: 327.34 g/mol	logS: -4.76635	SlogP: 1.6881	Reactive groups: 0

Topological Properties
Globularity: 0.0747319	Sterimol/B1: 3.58945	Sterimol/B2: 4.4443	Sterimol/B3: 4.68665
Sterimol/B4: 4.70136	Sterimol/L: 16.5775

Surface and Volume Properties
Accessible surface: 527.104	Positive charged surface: 229.57	Negative charged surface: 297.534	Volume: 283.25
Hydrophobic surface: 338.972	Hydrophilic surface: 188.132

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:

MMs00233442
ASINEX-ZINC01232440