MMsINC Database Search


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MMsINC code: MMs00114555

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₂S

SMILES:

Clc1ccc(nc1)NS(=O)(=O)c1c(cc(cc1C)C)C

InChI:

InChI=1/C14H15ClN2O2S/c1-9-6-10(2)14(11(3)7-9)20(18,19)17-13-5-4-12(15)8-16-13/h4-8H,1-3H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1728 kcal/mol

Physical Properties
Molecular Weight: 310.805 g/mol	logS: -3.62899	SlogP: 3.46106	Reactive groups: 0

Topological Properties
Globularity: 0.286431	Sterimol/B1: 2.49756	Sterimol/B2: 3.79009	Sterimol/B3: 5.91651
Sterimol/B4: 5.9558	Sterimol/L: 12.9426

Surface and Volume Properties
Accessible surface: 492.332	Positive charged surface: 243.836	Negative charged surface: 248.496	Volume: 272
Hydrophobic surface: 420.827	Hydrophilic surface: 71.505

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.