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MMsINC code: MMs01727966

Type: Neutral
Formula: C₈H₅ClN₂O₄S

SMILES:

Clc1cc2c(cc1S(=O)(=O)N)C(=O)NC2=O

InChI:

InChI=1/C8H5ClN2O4S/c9-5-1-3-4(8(13)11-7(3)12)2-6(5)16(10,14)15/h1-2H,(H2,10,14,15)(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.19187 kcal/mol

Physical Properties
Molecular Weight: 260.657 g/mol	logS: -3.00162	SlogP: -0.129	Reactive groups: 0

Topological Properties
Globularity: 0.0520395	Sterimol/B1: 3.08048	Sterimol/B2: 3.1759	Sterimol/B3: 3.26171
Sterimol/B4: 5.5226	Sterimol/L: 11.5815

Surface and Volume Properties
Accessible surface: 388.445	Positive charged surface: 161.624	Negative charged surface: 226.821	Volume: 184.375
Hydrophobic surface: 128.747	Hydrophilic surface: 259.698

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01727967
FRINTON-ZINC02038342