MMsINC Database Search


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MMsINC code: MMs01993177

Type: Neutral
Formula: C₁₅H₁₂ClNO₆S

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccc(cc2)C(OC)=O)cc1C(O)=O

InChI:

InChI=1/C15H12ClNO6S/c1-23-15(20)9-2-4-10(5-3-9)17-24(21,22)11-6-7-13(16)12(8-11)14(18)19/h2-8,17H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0461 kcal/mol

Physical Properties
Molecular Weight: 369.781 g/mol	logS: -4.13214	SlogP: 2.6256	Reactive groups: 0

Topological Properties
Globularity: 0.133633	Sterimol/B1: 3.89898	Sterimol/B2: 4.28746	Sterimol/B3: 4.3709
Sterimol/B4: 6.25357	Sterimol/L: 15.7925

Surface and Volume Properties
Accessible surface: 560.88	Positive charged surface: 298.059	Negative charged surface: 262.821	Volume: 295.125
Hydrophobic surface: 350.761	Hydrophilic surface: 210.119

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

MMs01993178
IFLAB-ZINC02685321