MMsINC Database Search


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MMsINC code: MMs02812372

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)NC(C)(C)c2ccncc2)cc1

InChI:

InChI=1/C14H15ClN2O2S/c1-14(2,11-7-9-16-10-8-11)17-20(18,19)13-5-3-12(15)4-6-13/h3-10,17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8184 kcal/mol

Physical Properties
Molecular Weight: 310.805 g/mol	logS: -3.12133	SlogP: 3.2601	Reactive groups: 0

Topological Properties
Globularity: 0.159898	Sterimol/B1: 2.75147	Sterimol/B2: 2.83496	Sterimol/B3: 5.41552
Sterimol/B4: 5.62624	Sterimol/L: 14.4523

Surface and Volume Properties
Accessible surface: 487.563	Positive charged surface: 249.316	Negative charged surface: 238.247	Volume: 269.375
Hydrophobic surface: 376.968	Hydrophilic surface: 110.595

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.