MMsINC Database Search


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MMsINC code: MMs01298955

Type: Neutral
Formula: C₁₄H₁₀ClNO₆S

SMILES:

Clc1ccc(cc1S(=O)(=O)Nc1ccccc1C(O)=O)C(O)=O

InChI:

InChI=1/C14H10ClNO6S/c15-10-6-5-8(13(17)18)7-12(10)23(21,22)16-11-4-2-1-3-9(11)14(19)20/h1-7,16H,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2828 kcal/mol

Physical Properties
Molecular Weight: 355.754 g/mol	logS: -3.71981	SlogP: 2.5372	Reactive groups: 0

Topological Properties
Globularity: 0.0995052	Sterimol/B1: 2.51392	Sterimol/B2: 3.28991	Sterimol/B3: 4.78239
Sterimol/B4: 7.8386	Sterimol/L: 14.5794

Surface and Volume Properties
Accessible surface: 513.869	Positive charged surface: 226.772	Negative charged surface: 287.097	Volume: 275.25
Hydrophobic surface: 266.585	Hydrophilic surface: 247.284

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs01298956
ENAMINE-ZINC03184596