MMsINC Database Search


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MMsINC code: MMs02993698

Type: Neutral
Formula: C₁₃H₁₁Cl₂NO₂S

SMILES:

Clc1cccc(Cl)c1S(=O)(=O)Nc1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.009 kcal/mol

Physical Properties
Molecular Weight: 316.208 g/mol	logS: -4.98922	SlogP: 4.10262	Reactive groups: 0

Topological Properties
Globularity: 0.278529	Sterimol/B1: 2.61017	Sterimol/B2: 3.49803	Sterimol/B3: 5.36178
Sterimol/B4: 6.22514	Sterimol/L: 11.6171

Surface and Volume Properties
Accessible surface: 468.874	Positive charged surface: 209.726	Negative charged surface: 259.148	Volume: 255.25
Hydrophobic surface: 402.437	Hydrophilic surface: 66.437

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.