MMsINC Database Search


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MMsINC code: MMs01296439

Type: Neutral
Formula: C₁₃H₉Cl₂NO₄S

SMILES:

Clc1ccc(Cl)cc1S(=O)(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C13H9Cl2NO4S/c14-8-5-6-10(15)12(7-8)21(19,20)16-11-4-2-1-3-9(11)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)=45.9568 kcal/mol

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

Topological Properties
Globularity: 0.113329	Sterimol/B1: 2.47848	Sterimol/B2: 3.41715	Sterimol/B3: 4.56513
Sterimol/B4: 7.24721	Sterimol/L: 13.2276

Surface and Volume Properties
Accessible surface: 489.976	Positive charged surface: 181.738	Negative charged surface: 308.238	Volume: 264.375
Hydrophobic surface: 339.828	Hydrophilic surface: 150.148

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

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Ions/Tautomers related molecules

MMs01296440
ENAMINE-ZINC03177775