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MMsINC code: MMs01439805

Type: Neutral
Formula: C₁₉H₁₃Cl₂NO₄S

SMILES:

Clc1cc(Cl)c(S(=O)(=O)Nc2ccccc2-c2ccccc2)cc1C(O)=O

InChI:

InChI=1/C19H13Cl2NO4S/c20-15-11-16(21)18(10-14(15)19(23)24)27(25,26)22-17-9-5-4-8-13(17)12-6-2-1-3-7-12/h1-11,22H,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4024 kcal/mol

Physical Properties
Molecular Weight: 422.288 g/mol	logS: -6.91108	SlogP: 5.1594	Reactive groups: 0

Topological Properties
Globularity: 0.0900131	Sterimol/B1: 3.86608	Sterimol/B2: 4.07954	Sterimol/B3: 4.16648
Sterimol/B4: 6.62854	Sterimol/L: 16.0509

Surface and Volume Properties
Accessible surface: 596.828	Positive charged surface: 238.63	Negative charged surface: 353.63	Volume: 344.75
Hydrophobic surface: 451.435	Hydrophilic surface: 145.393

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01439806
ENAMINE-ZINC03434606