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MMsINC code: MMs01396425

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂S

SMILES:

Clc1ccc(SCCC(=O)NNC(=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C17H17ClN2O2S/c1-12-2-4-13(5-3-12)17(22)20-19-16(21)10-11-23-15-8-6-14(18)7-9-15/h2-9H,10-11H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7225 kcal/mol

Physical Properties
Molecular Weight: 348.854 g/mol	logS: -5.72137	SlogP: 3.59182	Reactive groups: 0

Topological Properties
Globularity: 0.00388798	Sterimol/B1: 2.37778	Sterimol/B2: 2.51225	Sterimol/B3: 3.28774
Sterimol/B4: 5.96872	Sterimol/L: 21.1861

Surface and Volume Properties
Accessible surface: 627.049	Positive charged surface: 303.049	Negative charged surface: 324.001	Volume: 318.5
Hydrophobic surface: 490.285	Hydrophilic surface: 136.764

Pharmacophoric Properties
Hydrogen bond donors: 2	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.