MMsINC Database Search


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MMsINC code: MMs00496946

Type: Neutral
Formula: C₁₃H₁₃NO₄S₂

SMILES:

s1cccc1S(=O)(=O)NC(CC(O)=O)c1ccccc1

InChI:

InChI=1/C13H13NO4S2/c15-12(16)9-11(10-5-2-1-3-6-10)14-20(17,18)13-7-4-8-19-13/h1-8,11,14H,9H2,(H,15,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6394 kcal/mol

Physical Properties
Molecular Weight: 311.382 g/mol	logS: -2.83353	SlogP: 2.3379	Reactive groups: 0

Topological Properties
Globularity: 0.184482	Sterimol/B1: 3.36414	Sterimol/B2: 3.48653	Sterimol/B3: 4.85695
Sterimol/B4: 6.23317	Sterimol/L: 14.1095

Surface and Volume Properties
Accessible surface: 485.845	Positive charged surface: 246.104	Negative charged surface: 239.74	Volume: 263.125
Hydrophobic surface: 343.029	Hydrophilic surface: 142.816

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

MMs00496947
CHEMBLOCK-ZINC00094306