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MMsINC code: MMs01700034

Type: Neutral
Formula: C₁₄H₁₁Cl₂NO₅S

SMILES:

Clc1cc(Cl)c(S(=O)(=O)Nc2ccc(cc2O)C)cc1C(O)=O

InChI:

InChI=1/C14H11Cl2NO5S/c1-7-2-3-11(12(18)4-7)17-23(21,22)13-5-8(14(19)20)9(15)6-10(13)16/h2-6,17-18H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0112 kcal/mol

Physical Properties
Molecular Weight: 376.216 g/mol	logS: -4.59667	SlogP: 3.50642	Reactive groups: 0

Topological Properties
Globularity: 0.145904	Sterimol/B1: 2.33486	Sterimol/B2: 3.53549	Sterimol/B3: 4.73121
Sterimol/B4: 7.82716	Sterimol/L: 13.1113

Surface and Volume Properties
Accessible surface: 533.037	Positive charged surface: 229.099	Negative charged surface: 303.938	Volume: 289.375
Hydrophobic surface: 328.549	Hydrophilic surface: 204.488

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs01700035
ENAMINE-ZINC06800762