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MMsINC code: MMs01133455

Type: Neutral
Formula: C₁₇H₂₁ClN₂O₂S

SMILES:

Clc1ccccc1C1SCC(N1C(=O)C(C)C)C(=O)NC1CC1

InChI:

InChI=1/C17H21ClN2O2S/c1-10(2)16(22)20-14(15(21)19-11-7-8-11)9-23-17(20)12-5-3-4-6-13(12)18/h3-6,10-11,14,17H,7-9H2,1-2H3,(H,19,21)/t14-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8858 kcal/mol

Physical Properties
Molecular Weight: 352.886 g/mol	logS: -4.31661	SlogP: 3.3127	Reactive groups: 0

Topological Properties
Globularity: 0.340808	Sterimol/B1: 2.30502	Sterimol/B2: 4.31999	Sterimol/B3: 4.80524
Sterimol/B4: 9.47843	Sterimol/L: 12.0761

Surface and Volume Properties
Accessible surface: 571.821	Positive charged surface: 333.536	Negative charged surface: 238.285	Volume: 324.875
Hydrophobic surface: 429.003	Hydrophilic surface: 142.818

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.