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MMsINC code: MMs00963873

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₂S

SMILES:

Clc1cc(NC(=O)CCSCCc2ncccc2)ccc1OC

InChI:

InChI=1/C17H19ClN2O2S/c1-22-16-6-5-14(12-15(16)18)20-17(21)8-11-23-10-7-13-4-2-3-9-19-13/h2-6,9,12H,7-8,10-11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9987 kcal/mol

Physical Properties
Molecular Weight: 350.87 g/mol	logS: -3.96959	SlogP: 4.04807	Reactive groups: 0

Topological Properties
Globularity: 0.017459	Sterimol/B1: 2.13797	Sterimol/B2: 3.14684	Sterimol/B3: 3.19572
Sterimol/B4: 6.63577	Sterimol/L: 20.3917

Surface and Volume Properties
Accessible surface: 643.246	Positive charged surface: 410.599	Negative charged surface: 232.647	Volume: 327.75
Hydrophobic surface: 556.7	Hydrophilic surface: 86.546

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.