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MMsINC code: MMs03541123

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₂S

SMILES:

Clc1ccc(cc1)\C=C\CNCCNS(=O)(=O)c1c2c(ccc1)cncc2

InChI:

InChI=1/C20H20ClN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4467 kcal/mol

Physical Properties
Molecular Weight: 401.918 g/mol	logS: -4.61755	SlogP: 3.4695	Reactive groups: 0

Topological Properties
Globularity: 0.0698636	Sterimol/B1: 2.65925	Sterimol/B2: 3.06182	Sterimol/B3: 6.14665
Sterimol/B4: 6.63316	Sterimol/L: 19.4966

Surface and Volume Properties
Accessible surface: 676.791	Positive charged surface: 373.202	Negative charged surface: 296.099	Volume: 367
Hydrophobic surface: 548.55	Hydrophilic surface: 128.241

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03541124
PUBCHEM-ZINC06095051