MMsINC Database Search


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MMsINC code: MMs03166453

Type: Neutral
Formula: C₁₄H₉Cl₂NO₆S

SMILES:

Clc1ccc(Cl)cc1S(=O)(=O)Nc1cc(ccc1C(O)=O)C(O)=O

InChI:

InChI=1/C14H9Cl2NO6S/c15-8-2-4-10(16)12(6-8)24(22,23)17-11-5-7(13(18)19)1-3-9(11)14(20)21/h1-6,17H,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6929 kcal/mol

Physical Properties
Molecular Weight: 390.199 g/mol	logS: -4.4541	SlogP: 3.1906	Reactive groups: 0

Topological Properties
Globularity: 0.113376	Sterimol/B1: 3.54212	Sterimol/B2: 4.25024	Sterimol/B3: 4.45113
Sterimol/B4: 7.34197	Sterimol/L: 13.2782

Surface and Volume Properties
Accessible surface: 520.045	Positive charged surface: 210.972	Negative charged surface: 309.073	Volume: 288.75
Hydrophobic surface: 290.313	Hydrophilic surface: 229.732

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

MMs03166454
PUBCHEM-ZINC04754857