MMsINC Database Search


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MMsINC code: MMs00233440

Type: Neutral
Formula: C₁₆H₁₂N₂O₄S

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)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3103 kcal/mol

Physical Properties
Molecular Weight: 328.348 g/mol	logS: -4.5059	SlogP: 3.0228	Reactive groups: 0

Topological Properties
Globularity: 0.0607456	Sterimol/B1: 3.50776	Sterimol/B2: 4.13594	Sterimol/B3: 4.71436
Sterimol/B4: 4.9038	Sterimol/L: 15.4481

Surface and Volume Properties
Accessible surface: 524.463	Positive charged surface: 265.989	Negative charged surface: 258.474	Volume: 281.25
Hydrophobic surface: 332.91	Hydrophilic surface: 191.553

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00233441
ASINEX-ZINC01232439