MMsINC Database Search


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MMsINC code: MMs03088864

Type: Neutral
Formula: C₁₁H₁₀ClN₃O₂S

SMILES:

Clc1ncc(S(=O)(=O)Nc2nccc(c2)C)cc1

InChI:

InChI=1/C11H10ClN3O2S/c1-8-4-5-13-11(6-8)15-18(16,17)9-2-3-10(12)14-7-9/h2-7H,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.90879 kcal/mol

Physical Properties
Molecular Weight: 283.739 g/mol	logS: -2.36117	SlogP: 2.23922	Reactive groups: 0

Topological Properties
Globularity: 0.140449	Sterimol/B1: 2.5107	Sterimol/B2: 4.81484	Sterimol/B3: 4.92565
Sterimol/B4: 5.25854	Sterimol/L: 13.2819

Surface and Volume Properties
Accessible surface: 465.949	Positive charged surface: 223.32	Negative charged surface: 242.629	Volume: 233.5
Hydrophobic surface: 350.685	Hydrophilic surface: 115.264

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.