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MMsINC code: MMs03813137

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₃S

SMILES:

Clc1cccc(NC(=S)N(Cc2occc2)CCC(OCC)=O)c1C

InChI:

InChI=1/C18H21ClN2O3S/c1-3-23-17(22)9-10-21(12-14-6-5-11-24-14)18(25)20-16-8-4-7-15(19)13(16)2/h4-8,11H,3,9-10,12H2,1-2H3,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7014 kcal/mol

Physical Properties
Molecular Weight: 380.896 g/mol	logS: -5.80731	SlogP: 4.66002	Reactive groups: 1

Topological Properties
Globularity: 0.111289	Sterimol/B1: 3.6384	Sterimol/B2: 3.73854	Sterimol/B3: 5.00979
Sterimol/B4: 9.22163	Sterimol/L: 17.3318

Surface and Volume Properties
Accessible surface: 641.842	Positive charged surface: 340.916	Negative charged surface: 300.926	Volume: 352.75
Hydrophobic surface: 524.696	Hydrophilic surface: 117.146

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.