MMsINC Database Search


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MMsINC code: MMs00237946

Type: Neutral
Formula: C₁₈H₁₆ClN₃OS

SMILES:

Clc1ccccc1NC(=O)CSc1nc(nc2c1cccc2)CC

InChI:

InChI=1/C18H16ClN3OS/c1-2-16-20-14-9-5-3-7-12(14)18(22-16)24-11-17(23)21-15-10-6-4-8-13(15)19/h3-10H,2,11H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3068 kcal/mol

Physical Properties
Molecular Weight: 357.865 g/mol	logS: -6.39186	SlogP: 4.57637	Reactive groups: 0

Topological Properties
Globularity: 0.0188673	Sterimol/B1: 2.30668	Sterimol/B2: 2.55684	Sterimol/B3: 3.38543
Sterimol/B4: 9.4681	Sterimol/L: 17.6316

Surface and Volume Properties
Accessible surface: 611.309	Positive charged surface: 322.389	Negative charged surface: 283.741	Volume: 324.25
Hydrophobic surface: 498.775	Hydrophilic surface: 112.534

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

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Ions/Tautomers related molecules: no related molecules available.