MMsINC Database Search


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MMsINC code: MMs00175599

Type: Ionized
Formula: C₁₇H₁₃Cl₂N₂O₄S-

SMILES:

Clc1ccc(Cl)cc1S(=O)(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-]

InChI:

InChI=1/C17H14Cl2N2O4S/c18-11-5-6-13(19)16(8-11)26(24,25)21-15(17(22)23)7-10-9-20-14-4-2-1-3-12(10)14/h1-6,8-9,15,20-21H,7H2,(H,22,23)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8568 kcal/mol

Physical Properties
Molecular Weight: 412.273 g/mol	logS: -5.067	SlogP: 2.11417	Reactive groups: 0

Topological Properties
Globularity: 0.132085	Sterimol/B1: 3.62946	Sterimol/B2: 4.28329	Sterimol/B3: 4.88027
Sterimol/B4: 6.8639	Sterimol/L: 14.7065

Surface and Volume Properties
Accessible surface: 588.521	Positive charged surface: 227.868	Negative charged surface: 358.346	Volume: 333.875
Hydrophobic surface: 428.894	Hydrophilic surface: 159.627

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00175598
ASINEX-ZINC00811630