MMsINC Database Search


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MMsINC code: MMs00404241

Type: Neutral
Formula: C₁₂H₉ClN₂O₄S

SMILES:

Clc1ccc(nc1)NS(=O)(=O)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C12H9ClN2O4S/c13-9-3-6-11(14-7-9)15-20(18,19)10-4-1-8(2-5-10)12(16)17/h1-7H,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.893 kcal/mol

Physical Properties
Molecular Weight: 312.733 g/mol	logS: -2.80353	SlogP: 2.234	Reactive groups: 0

Topological Properties
Globularity: 0.119582	Sterimol/B1: 2.48953	Sterimol/B2: 4.30897	Sterimol/B3: 4.83324
Sterimol/B4: 6.69294	Sterimol/L: 12.9067

Surface and Volume Properties
Accessible surface: 480.076	Positive charged surface: 213.649	Negative charged surface: 266.427	Volume: 246.125
Hydrophobic surface: 293.383	Hydrophilic surface: 186.693

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

MMs00404242
ASINEX-ZINC04914011