MMsINC Database Search


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MMsINC code: MMs01288230

Type: Neutral
Formula: C₁₃H₉Cl₂NO₄S

SMILES:

Clc1cc(S(=O)(=O)Nc2ccc(cc2)C(O)=O)ccc1Cl

InChI:

InChI=1/C13H9Cl2NO4S/c14-11-6-5-10(7-12(11)15)21(19,20)16-9-3-1-8(2-4-9)13(17)18/h1-7,16H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5105 kcal/mol

Physical Properties
Molecular Weight: 346.19 g/mol	logS: -4.4847	SlogP: 3.4924	Reactive groups: 0

Topological Properties
Globularity: 0.195133	Sterimol/B1: 2.48931	Sterimol/B2: 4.53102	Sterimol/B3: 5.48798
Sterimol/B4: 5.92452	Sterimol/L: 13.8551

Surface and Volume Properties
Accessible surface: 508.52	Positive charged surface: 197.573	Negative charged surface: 310.947	Volume: 265.375
Hydrophobic surface: 331.037	Hydrophilic surface: 177.483

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01288231
ENAMINE-ZINC02884644