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MMsINC code: MMs03119848

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₂S

SMILES:

Clc1ccc(cc1)-c1nc(SC(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/h4-12,20H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3065 kcal/mol

Physical Properties
Molecular Weight: 398.914 g/mol	logS: -7.61092	SlogP: 5.13982	Reactive groups: 0

Topological Properties
Globularity: 0.0959432	Sterimol/B1: 3.40448	Sterimol/B2: 4.55365	Sterimol/B3: 5.39225
Sterimol/B4: 9.13837	Sterimol/L: 17.0052

Surface and Volume Properties
Accessible surface: 663.11	Positive charged surface: 319.89	Negative charged surface: 343.219	Volume: 370.625
Hydrophobic surface: 576.3	Hydrophilic surface: 86.81

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules

MMs03119850
PUBCHEM-ZINC04409882