MMsINC Database Search


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MMsINC code: MMs01527266

Type: Neutral
Formula: C₁₂H₁₁ClN₂O₂S

SMILES:

Clc1ccccc1NS(=O)(=O)c1ccc(N)cc1

InChI:

InChI=1/C12H11ClN2O2S/c13-11-3-1-2-4-12(11)15-18(16,17)10-7-5-9(14)6-8-10/h1-8,15H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.265 kcal/mol

Physical Properties
Molecular Weight: 282.751 g/mol	logS: -3.50189	SlogP: 2.723	Reactive groups: 0

Topological Properties
Globularity: 0.222165	Sterimol/B1: 2.91173	Sterimol/B2: 3.15466	Sterimol/B3: 5.77251
Sterimol/B4: 6.55331	Sterimol/L: 11.5057

Surface and Volume Properties
Accessible surface: 455.844	Positive charged surface: 217.139	Negative charged surface: 238.706	Volume: 237.625
Hydrophobic surface: 319.217	Hydrophilic surface: 136.627

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