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CHEMSTAR-ZINC04555381

MMsINC code: MMs01118919

Type: Ionized
Formula: C₂₂H₂₁ClN₃OS+

SMILES:

Clc1ccc(NC(=O)c2c3CC[NH+](Cc3sc2\N=C\c2ccccc2)C)cc1

InChI:

InChI=1/C22H20ClN3OS/c1-26-12-11-18-19(14-26)28-22(24-13-15-5-3-2-4-6-15)20(18)21(27)25-17-9-7-16(23)8-10-17/h2-10,13H,11-12,14H2,1H3,(H,25,27)/p+1/b24-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0302 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 410.949 g/mol	logS: -6.16276	SlogP: 4.24157	Reactive groups: 0

Topological Properties
Globularity: 0.050507	Sterimol/B1: 3.5607	Sterimol/B2: 3.5766	Sterimol/B3: 4.75869
Sterimol/B4: 7.71829	Sterimol/L: 16.6609

Surface and Volume Properties
Accessible surface: 663.07	Positive charged surface: 390.682	Negative charged surface: 272.388	Volume: 387.875
Hydrophobic surface: 582.82	Hydrophilic surface: 80.25

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01118918
CHEMSTAR-ZINC04555381