MMsINC Database Search


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MMsINC code: MMs02213813

Type: Neutral
Formula: C₁₃H₁₁Cl₂NO₂S

SMILES:

Clc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1C

InChI:

InChI=1/C13H11Cl2NO2S/c1-9-12(15)3-2-4-13(9)16-19(17,18)11-7-5-10(14)6-8-11/h2-8,16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6553 kcal/mol

Physical Properties
Molecular Weight: 316.208 g/mol	logS: -4.67577	SlogP: 4.10262	Reactive groups: 0

Topological Properties
Globularity: 0.319312	Sterimol/B1: 2.21659	Sterimol/B2: 3.47285	Sterimol/B3: 5.76922
Sterimol/B4: 6.41207	Sterimol/L: 12.4005

Surface and Volume Properties
Accessible surface: 478.413	Positive charged surface: 179.46	Negative charged surface: 298.952	Volume: 256.625
Hydrophobic surface: 405.003	Hydrophilic surface: 73.41

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.