MMsINC Database Search


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MMsINC code: MMs02993669

Type: Neutral
Formula: C₁₇H₂₀ClNO₂S

SMILES:

Clc1ccc(S(=O)(=O)N(Cc2ccccc2)C(C)(C)C)cc1

InChI:

InChI=1/C17H20ClNO2S/c1-17(2,3)19(13-14-7-5-4-6-8-14)22(20,21)16-11-9-15(18)10-12-16/h4-12H,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6328 kcal/mol

Physical Properties
Molecular Weight: 337.871 g/mol	logS: -4.78226	SlogP: 4.5958	Reactive groups: 0

Topological Properties
Globularity: 0.131542	Sterimol/B1: 2.23026	Sterimol/B2: 2.61305	Sterimol/B3: 5.48964
Sterimol/B4: 6.40388	Sterimol/L: 16.0823

Surface and Volume Properties
Accessible surface: 523.399	Positive charged surface: 250.947	Negative charged surface: 272.452	Volume: 311.375
Hydrophobic surface: 437.156	Hydrophilic surface: 86.243

Pharmacophoric Properties
Hydrogen bond donors: 0	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.