MMsINC Database Search


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MMsINC code: MMs00789306

Type: Neutral
Formula: C₁₈H₁₅ClN₄OS

SMILES:

Clc1cnc(SC)nc1C(=O)N(Cc1ccccc1)c1ncccc1

InChI:

InChI=1/C18H15ClN4OS/c1-25-18-21-11-14(19)16(22-18)17(24)23(15-9-5-6-10-20-15)12-13-7-3-2-4-8-13/h2-11H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.449 kcal/mol

Physical Properties
Molecular Weight: 370.864 g/mol	logS: -5.48311	SlogP: 4.3603	Reactive groups: 0

Topological Properties
Globularity: 0.113389	Sterimol/B1: 2.41219	Sterimol/B2: 5.38844	Sterimol/B3: 5.72644
Sterimol/B4: 6.19379	Sterimol/L: 15.482

Surface and Volume Properties
Accessible surface: 576.242	Positive charged surface: 327.707	Negative charged surface: 248.536	Volume: 331.375
Hydrophobic surface: 497.702	Hydrophilic surface: 78.54

Pharmacophoric Properties
Hydrogen bond donors: 0	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.