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MMsINC code: MMs01366977

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₂S

SMILES:

Clc1ccc(cc1)CO\N=C\c1sc(nc1-c1ccccc1)N1CCOCC1

InChI:

InChI=1/C21H20ClN3O2S/c22-18-8-6-16(7-9-18)15-27-23-14-19-20(17-4-2-1-3-5-17)24-21(28-19)25-10-12-26-13-11-25/h1-9,14H,10-13,15H2/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.934 kcal/mol

Physical Properties
Molecular Weight: 413.929 g/mol	logS: -6.35909	SlogP: 5.1172	Reactive groups: 0

Topological Properties
Globularity: 0.0430508	Sterimol/B1: 2.53178	Sterimol/B2: 3.37483	Sterimol/B3: 3.99291
Sterimol/B4: 11.1416	Sterimol/L: 20.2384

Surface and Volume Properties
Accessible surface: 709.278	Positive charged surface: 418.347	Negative charged surface: 290.931	Volume: 378.75
Hydrophobic surface: 630.865	Hydrophilic surface: 78.413

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.