MMsINC Database Search


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MMsINC code: MMs02812371

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₂S

SMILES:

Clc1ccccc1S(=O)(=O)NC(C)(C)c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3017 kcal/mol

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

Topological Properties
Globularity: 0.227167	Sterimol/B1: 3.09578	Sterimol/B2: 3.45011	Sterimol/B3: 5.36991
Sterimol/B4: 5.76465	Sterimol/L: 12.7736

Surface and Volume Properties
Accessible surface: 473.968	Positive charged surface: 256.869	Negative charged surface: 217.099	Volume: 269.375
Hydrophobic surface: 373.78	Hydrophilic surface: 100.188

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.