MMsINC Database Search


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MMsINC code: MMs02824901

Type: Neutral
Formula: C₁₄H₁₀ClNO₆S

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccccc2C(O)=O)cc1C(O)=O

InChI:

InChI=1/C14H10ClNO6S/c15-11-6-5-8(7-10(11)14(19)20)23(21,22)16-12-4-2-1-3-9(12)13(17)18/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)=58.1636 kcal/mol

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

Topological Properties
Globularity: 0.302909	Sterimol/B1: 2.44154	Sterimol/B2: 3.90973	Sterimol/B3: 5.27637
Sterimol/B4: 7.12362	Sterimol/L: 11.9853

Surface and Volume Properties
Accessible surface: 504.303	Positive charged surface: 235.649	Negative charged surface: 268.654	Volume: 274.75
Hydrophobic surface: 269.869	Hydrophilic surface: 234.434

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

MMs02824902
PUBCHEM-ZINC01848537