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MMsINC code: MMs00746428

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₂S

SMILES:

Clc1ccc(NC(=S)NC(=O)c2ccc(OCCCC)cc2)cc1

InChI:

InChI=1/C18H19ClN2O2S/c1-2-3-12-23-16-10-4-13(5-11-16)17(22)21-18(24)20-15-8-6-14(19)7-9-15/h4-11H,2-3,12H2,1H3,(H2,20,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.05 kcal/mol

Physical Properties
Molecular Weight: 362.881 g/mol	logS: -6.64723	SlogP: 4.6457	Reactive groups: 0

Topological Properties
Globularity: 0.0114274	Sterimol/B1: 2.73416	Sterimol/B2: 2.821	Sterimol/B3: 2.8681
Sterimol/B4: 6.13328	Sterimol/L: 22.5734

Surface and Volume Properties
Accessible surface: 642.661	Positive charged surface: 351.044	Negative charged surface: 291.617	Volume: 335.75
Hydrophobic surface: 504.651	Hydrophilic surface: 138.01

Pharmacophoric Properties
Hydrogen bond donors: 2	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.