MMsINC Database Search


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MMsINC code: MMs00444087

Type: Neutral
Formula: C₁₄H₁₄N₂O₅S₂

SMILES:

s1cc(S(=O)(=O)N(C)C)cc1C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C14H14N2O5S2/c1-16(2)23(20,21)9-7-12(22-8-9)13(17)15-11-6-4-3-5-10(11)14(18)19/h3-8H,1-2H3,(H,15,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5662 kcal/mol

Physical Properties
Molecular Weight: 354.407 g/mol	logS: -3.0445	SlogP: 1.9489	Reactive groups: 0

Topological Properties
Globularity: 0.0613591	Sterimol/B1: 3.24861	Sterimol/B2: 4.10946	Sterimol/B3: 4.4917
Sterimol/B4: 5.61803	Sterimol/L: 16.0682

Surface and Volume Properties
Accessible surface: 554.766	Positive charged surface: 315.583	Negative charged surface: 239.184	Volume: 293.25
Hydrophobic surface: 380.079	Hydrophilic surface: 174.687

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00444088
ASINEX-ZINC06680244