MMsINC Database Search


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MMsINC code: MMs02752343

Type: Neutral
Formula: C₁₄H₁₂Cl₃NO₂S

SMILES:

Clc1ccc(Cl)cc1S(=O)(=O)NCCc1cc(Cl)ccc1

InChI:

InChI=1/C14H12Cl3NO2S/c15-11-3-1-2-10(8-11)6-7-18-21(19,20)14-9-12(16)4-5-13(14)17/h1-5,8-9,18H,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1333 kcal/mol

Physical Properties
Molecular Weight: 364.68 g/mol	logS: -5.2551	SlogP: 4.16777	Reactive groups: 0

Topological Properties
Globularity: 0.0899702	Sterimol/B1: 2.70696	Sterimol/B2: 4.69501	Sterimol/B3: 4.81294
Sterimol/B4: 5.00945	Sterimol/L: 15.4385

Surface and Volume Properties
Accessible surface: 541.94	Positive charged surface: 192.421	Negative charged surface: 349.519	Volume: 288.5
Hydrophobic surface: 459	Hydrophilic surface: 82.94

Pharmacophoric Properties
Hydrogen bond donors: 1	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.