MMsINC Database Search


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MMsINC code: MMs00196201

Type: Neutral
Formula: C₁₈H₁₉Cl₂NO₂S

SMILES:

Clc1ccc(Cl)cc1S(=O)(=O)N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C18H19Cl2NO2S/c19-16-6-7-17(20)18(13-16)24(22,23)21-10-8-15(9-11-21)12-14-4-2-1-3-5-14/h1-7,13,15H,8-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6641 kcal/mol

Physical Properties
Molecular Weight: 384.327 g/mol	logS: -5.53855	SlogP: 4.63677	Reactive groups: 0

Topological Properties
Globularity: 0.1018	Sterimol/B1: 3.29672	Sterimol/B2: 3.69895	Sterimol/B3: 5.05431
Sterimol/B4: 6.18925	Sterimol/L: 16.1035

Surface and Volume Properties
Accessible surface: 584.577	Positive charged surface: 283.096	Negative charged surface: 301.48	Volume: 336
Hydrophobic surface: 533.435	Hydrophilic surface: 51.142

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.