MMsINC Database Search


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MMsINC code: MMs02117675

Type: Neutral
Formula: C₁₉H₂₀ClN₃O₂S

SMILES:

Clc1ccccc1CN1C(=N)c2cc(OC)c(OC)cc2N=C1SCC

InChI:

InChI=1/C19H20ClN3O2S/c1-4-26-19-22-15-10-17(25-3)16(24-2)9-13(15)18(21)23(19)11-12-7-5-6-8-14(12)20/h5-10,21H,4,11H2,1-3H3/b21-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7759 kcal/mol

Physical Properties
Molecular Weight: 389.907 g/mol	logS: -6.26422	SlogP: 5.20537	Reactive groups: 0

Topological Properties
Globularity: 0.229208	Sterimol/B1: 2.48564	Sterimol/B2: 3.94317	Sterimol/B3: 5.54341
Sterimol/B4: 9.87993	Sterimol/L: 13.6627

Surface and Volume Properties
Accessible surface: 621.613	Positive charged surface: 423.161	Negative charged surface: 198.452	Volume: 357.75
Hydrophobic surface: 509.157	Hydrophilic surface: 112.456

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.