MMsINC Database Search


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MMsINC code: MMs01315020

Type: Neutral
Formula: C₁₃H₉ClINO₄S

SMILES:

Ic1ccc(NS(=O)(=O)c2cc(C(O)=O)c(Cl)cc2)cc1

InChI:

InChI=1/C13H9ClINO4S/c14-12-6-5-10(7-11(12)13(17)18)21(19,20)16-9-3-1-8(15)2-4-9/h1-7,16H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0532 kcal/mol

Physical Properties
Molecular Weight: 437.641 g/mol	logS: -4.74193	SlogP: 3.4436	Reactive groups: 0

Topological Properties
Globularity: 0.227862	Sterimol/B1: 2.77882	Sterimol/B2: 4.30641	Sterimol/B3: 5.66284
Sterimol/B4: 5.81203	Sterimol/L: 14.0647

Surface and Volume Properties
Accessible surface: 526.442	Positive charged surface: 193.49	Negative charged surface: 332.952	Volume: 282.5
Hydrophobic surface: 359.618	Hydrophilic surface: 166.824

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

MMs01315021
ENAMINE-ZINC03223893