MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02244154

Type: Neutral
Formula: C₇H₄ClNO₃S

SMILES:

Clc1cc2S(=O)(=O)NC(=O)c2cc1

InChI:

InChI=1/C7H4ClNO3S/c8-4-1-2-5-6(3-4)13(11,12)9-7(5)10/h1-3H,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.725656 kcal/mol

Physical Properties
Molecular Weight: 217.632 g/mol	logS: -2.66675	SlogP: 0.7721	Reactive groups: 0

Topological Properties
Globularity: 0.0417701	Sterimol/B1: 3.06263	Sterimol/B2: 3.06753	Sterimol/B3: 3.35198
Sterimol/B4: 4.67867	Sterimol/L: 10.6722

Surface and Volume Properties
Accessible surface: 348.845	Positive charged surface: 115.912	Negative charged surface: 232.933	Volume: 156.25
Hydrophobic surface: 187.264	Hydrophilic surface: 161.581

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.