MMsINC Database Search


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MMsINC code: MMs03790028

Type: Neutral
Formula: C₂₀H₂₂ClN₃O₃S

SMILES:

Clc1cc(ccc1C)C(=O)NC(=S)Nc1cc(OC)c(NC(=O)C(C)C)cc1

InChI:

InChI=1/C20H22ClN3O3S/c1-11(2)18(25)23-16-8-7-14(10-17(16)27-4)22-20(28)24-19(26)13-6-5-12(3)15(21)9-13/h5-11H,1-4H3,(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)=156.871 kcal/mol

Physical Properties
Molecular Weight: 419.933 g/mol	logS: -6.37649	SlogP: 4.37832	Reactive groups: 0

Topological Properties
Globularity: 0.0180091	Sterimol/B1: 3.10528	Sterimol/B2: 3.43988	Sterimol/B3: 4.33051
Sterimol/B4: 6.53363	Sterimol/L: 21.4402

Surface and Volume Properties
Accessible surface: 701.274	Positive charged surface: 417.777	Negative charged surface: 283.497	Volume: 380.375
Hydrophobic surface: 520.351	Hydrophilic surface: 180.923

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.