MMsINC Database Search


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MMsINC code: MMs00086387

Type: Neutral
Formula: C₁₆H₁₂N₂O₃S₂

SMILES:

s1c2c(nc1SCC(=O)Nc1cc(ccc1)C(O)=O)cccc2

InChI:

InChI=1/C16H12N2O3S2/c19-14(17-11-5-3-4-10(8-11)15(20)21)9-22-16-18-12-6-1-2-7-13(12)23-16/h1-8H,9H2,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4109 kcal/mol

Physical Properties
Molecular Weight: 344.415 g/mol	logS: -5.65896	SlogP: 3.7253	Reactive groups: 0

Topological Properties
Globularity: 0.0097409	Sterimol/B1: 2.7692	Sterimol/B2: 2.81141	Sterimol/B3: 3.85324
Sterimol/B4: 5.15614	Sterimol/L: 18.9168

Surface and Volume Properties
Accessible surface: 584.312	Positive charged surface: 295.258	Negative charged surface: 289.054	Volume: 296.25
Hydrophobic surface: 369.445	Hydrophilic surface: 214.867

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00086388
ASINEX-ZINC00181628