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MMsINC code: MMs00718771

Type: Neutral
Formula: C₂₀H₂₂ClN₃O₃S

SMILES:

Clc1ccc(cc1)C(=O)NC(=S)Nc1cc(OC)c(NC(=O)CCCC)cc1

InChI:

InChI=1/C20H22ClN3O3S/c1-3-4-5-18(25)23-16-11-10-15(12-17(16)27-2)22-20(28)24-19(26)13-6-8-14(21)9-7-13/h6-12H,3-5H2,1-2H3,(H,23,25)(H2,22,24,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.586 kcal/mol

Physical Properties
Molecular Weight: 419.933 g/mol	logS: -7.04469	SlogP: 4.6041	Reactive groups: 0

Topological Properties
Globularity: 0.0177304	Sterimol/B1: 2.41003	Sterimol/B2: 2.56095	Sterimol/B3: 4.09818
Sterimol/B4: 9.09927	Sterimol/L: 24.0564

Surface and Volume Properties
Accessible surface: 713.687	Positive charged surface: 432.162	Negative charged surface: 281.525	Volume: 383.125
Hydrophobic surface: 536.162	Hydrophilic surface: 177.525

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.