MMsINC Database Search


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MMsINC code: MMs00783656

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂S

SMILES:

Clc1sc(cc1)C(=O)Nc1ccc(cc1)C(=O)N1CCCCC1

InChI:

InChI=1/C17H17ClN2O2S/c18-15-9-8-14(23-15)16(21)19-13-6-4-12(5-7-13)17(22)20-10-2-1-3-11-20/h4-9H,1-3,10-11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7753 kcal/mol

Physical Properties
Molecular Weight: 348.854 g/mol	logS: -5.00138	SlogP: 4.2799	Reactive groups: 0

Topological Properties
Globularity: 0.0351469	Sterimol/B1: 2.68014	Sterimol/B2: 2.98983	Sterimol/B3: 3.62869
Sterimol/B4: 5.93072	Sterimol/L: 18.9563

Surface and Volume Properties
Accessible surface: 579.941	Positive charged surface: 305.371	Negative charged surface: 274.57	Volume: 310.625
Hydrophobic surface: 507.525	Hydrophilic surface: 72.416

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.