MMsINC Database Search


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MMsINC code: MMs03939854

Type: Neutral
Formula: C₁₃H₁₁Cl₂NO₃S

SMILES:

Clc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(cc1O)C

InChI:

InChI=1/C13H11Cl2NO3S/c1-8-2-5-11(12(17)6-8)16-20(18,19)13-7-9(14)3-4-10(13)15/h2-7,16-17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9521 kcal/mol

Physical Properties
Molecular Weight: 332.207 g/mol	logS: -4.62727	SlogP: 3.80822	Reactive groups: 0

Topological Properties
Globularity: 0.12138	Sterimol/B1: 3.10213	Sterimol/B2: 3.60064	Sterimol/B3: 4.3153
Sterimol/B4: 6.87858	Sterimol/L: 12.3009

Surface and Volume Properties
Accessible surface: 498.813	Positive charged surface: 201.332	Negative charged surface: 297.48	Volume: 264
Hydrophobic surface: 379.763	Hydrophilic surface: 119.05

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.