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MMsINC code: MMs00153771

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₃S

SMILES:

Clc1cc(NC(=O)c2ccc(OC(=S)N3CCOCC3)cc2)ccc1

InChI:

InChI=1/C18H17ClN2O3S/c19-14-2-1-3-15(12-14)20-17(22)13-4-6-16(7-5-13)24-18(25)21-8-10-23-11-9-21/h1-7,12H,8-11H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.234 kcal/mol

Physical Properties
Molecular Weight: 376.864 g/mol	logS: -5.93393	SlogP: 3.5882	Reactive groups: 0

Topological Properties
Globularity: 0.0295135	Sterimol/B1: 2.42106	Sterimol/B2: 3.2917	Sterimol/B3: 3.66679
Sterimol/B4: 5.93951	Sterimol/L: 19.3905

Surface and Volume Properties
Accessible surface: 620.984	Positive charged surface: 359.322	Negative charged surface: 261.662	Volume: 334.125
Hydrophobic surface: 520.384	Hydrophilic surface: 100.6

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.