MMsINC Database Search


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MMsINC code: MMs00835689

Type: Neutral
Formula: C₁₀H₉ClN₂O₂S

SMILES:

Clc1c2c(nccc2)c(NS(=O)(=O)C)cc1

InChI:

InChI=1/C10H9ClN2O2S/c1-16(14,15)13-9-5-4-8(11)7-3-2-6-12-10(7)9/h2-6,13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6791 kcal/mol

Physical Properties
Molecular Weight: 256.713 g/mol	logS: -2.54569	SlogP: 2.2597	Reactive groups: 0

Topological Properties
Globularity: 0.113594	Sterimol/B1: 1.969	Sterimol/B2: 4.1841	Sterimol/B3: 4.24715
Sterimol/B4: 5.60945	Sterimol/L: 11.4011

Surface and Volume Properties
Accessible surface: 417.741	Positive charged surface: 200.289	Negative charged surface: 212.202	Volume: 208.125
Hydrophobic surface: 317.567	Hydrophilic surface: 100.174

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

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Ions/Tautomers related molecules: no related molecules available.