MMsINC Database Search


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MMsINC code: MMs01612472

Type: Neutral
Formula: C₁₂H₁₁Cl₂NO₂S₂

SMILES:

Clc1cccc(Cl)c1CN(S(=O)(=O)c1sccc1)C

InChI:

InChI=1/C12H11Cl2NO2S2/c1-15(19(16,17)12-6-3-7-18-12)8-9-10(13)4-2-5-11(9)14/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7955 kcal/mol

Physical Properties
Molecular Weight: 336.263 g/mol	logS: -4.49993	SlogP: 4.142	Reactive groups: 0

Topological Properties
Globularity: 0.0873309	Sterimol/B1: 2.6231	Sterimol/B2: 3.57865	Sterimol/B3: 4.28422
Sterimol/B4: 6.51183	Sterimol/L: 14.8956

Surface and Volume Properties
Accessible surface: 488.422	Positive charged surface: 197.151	Negative charged surface: 291.271	Volume: 267.75
Hydrophobic surface: 441.106	Hydrophilic surface: 47.316

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.