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MMsINC code: MMs01265816

Type: Neutral
Formula: C₁₇H₁₁Cl₂NO₄S

SMILES:

Clc1cc(Cl)cc(C(O)=O)c1NS(=O)(=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C17H11Cl2NO4S/c18-12-8-14(17(21)22)16(15(19)9-12)20-25(23,24)13-6-5-10-3-1-2-4-11(10)7-13/h1-9,20H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5084 kcal/mol

Physical Properties
Molecular Weight: 396.25 g/mol	logS: -6.36258	SlogP: 4.6456	Reactive groups: 0

Topological Properties
Globularity: 0.223332	Sterimol/B1: 3.77477	Sterimol/B2: 4.18308	Sterimol/B3: 4.90375
Sterimol/B4: 6.50406	Sterimol/L: 13.9038

Surface and Volume Properties
Accessible surface: 540.467	Positive charged surface: 217.279	Negative charged surface: 317.848	Volume: 314.375
Hydrophobic surface: 408.693	Hydrophilic surface: 131.774

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01265817
ENAMINE-ZINC02636259