MMsINC Database Search


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MMsINC code: MMs01687836

Type: Neutral
Formula: C₁₆H₁₇Cl₂NO₂S

SMILES:

Clc1cc(Cl)ccc1CN(S(=O)(=O)c1cc(C)c(cc1)C)C

InChI:

InChI=1/C16H17Cl2NO2S/c1-11-4-7-15(8-12(11)2)22(20,21)19(3)10-13-5-6-14(17)9-16(13)18/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.694 kcal/mol

Physical Properties
Molecular Weight: 358.289 g/mol	logS: -5.48276	SlogP: 4.69734	Reactive groups: 0

Topological Properties
Globularity: 0.060788	Sterimol/B1: 3.01774	Sterimol/B2: 3.15244	Sterimol/B3: 4.69591
Sterimol/B4: 5.38098	Sterimol/L: 16.8756

Surface and Volume Properties
Accessible surface: 557.627	Positive charged surface: 261.785	Negative charged surface: 295.842	Volume: 311.5
Hydrophobic surface: 504.542	Hydrophilic surface: 53.085

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.