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MMsINC code: MMs03119850

Type: Tautomer
Formula: C₂₁H₁₉ClN₂O₂S

SMILES:

Clc1ccc(cc1)-c1nc(S\C(=C(/O)\C)\C(=O)C)n(c1)-c1ccc(cc1)C

InChI:

InChI=1/C21H19ClN2O2S/c1-13-4-10-18(11-5-13)24-12-19(16-6-8-17(22)9-7-16)23-21(24)27-20(14(2)25)15(3)26/h4-12,25H,1-3H3/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.084 kcal/mol

Physical Properties
Molecular Weight: 398.914 g/mol	logS: -7.52502	SlogP: 5.97172	Reactive groups: 1

Topological Properties
Globularity: 0.138549	Sterimol/B1: 4.40295	Sterimol/B2: 4.91867	Sterimol/B3: 5.06285
Sterimol/B4: 7.95782	Sterimol/L: 17.0919

Surface and Volume Properties
Accessible surface: 651.973	Positive charged surface: 318.113	Negative charged surface: 333.86	Volume: 369.375
Hydrophobic surface: 566.79	Hydrophilic surface: 85.183

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs03119848
PUBCHEM-ZINC04409882