MMsINC Database Search


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MMsINC code: MMs01324261

Type: Neutral
Formula: C₁₂H₁₁ClN₂O₂S

SMILES:

Clc1cc(NS(=O)(=O)c2ccc(N)cc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1672 kcal/mol

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

Topological Properties
Globularity: 0.225969	Sterimol/B1: 2.43052	Sterimol/B2: 3.01528	Sterimol/B3: 5.89553
Sterimol/B4: 6.42436	Sterimol/L: 11.865

Surface and Volume Properties
Accessible surface: 464.284	Positive charged surface: 218.902	Negative charged surface: 245.382	Volume: 236.5
Hydrophobic surface: 322.03	Hydrophilic surface: 142.254

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.