MMsINC Database Search


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MMsINC code: MMs01700035

Type: Ionized
Formula: C₁₄H₁₀Cl₂NO₅S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6962 kcal/mol

Physical Properties
Molecular Weight: 375.208 g/mol	logS: -4.85712	SlogP: 2.17172	Reactive groups: 0

Topological Properties
Globularity: 0.34887	Sterimol/B1: 3.87661	Sterimol/B2: 3.90853	Sterimol/B3: 5.14796
Sterimol/B4: 6.50643	Sterimol/L: 11.4522

Surface and Volume Properties
Accessible surface: 511.576	Positive charged surface: 194.204	Negative charged surface: 317.372	Volume: 290.125
Hydrophobic surface: 327.929	Hydrophilic surface: 183.647

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01700034
ENAMINE-ZINC06800762