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MMsINC code: MMs01473835

Type: Neutral
Formula: C₁₈H₁₄ClN₅OS

SMILES:

Clc1ccc(nc1)NC(=O)CSc1n-2c(nn1)C=C(c1c-2cccc1)C

InChI:

InChI=1/C18H14ClN5OS/c1-11-8-16-22-23-18(24(16)14-5-3-2-4-13(11)14)26-10-17(25)21-15-7-6-12(19)9-20-15/h2-9H,10H2,1H3,(H,20,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1969 kcal/mol

Physical Properties
Molecular Weight: 383.863 g/mol	logS: -5.87223	SlogP: 3.9204	Reactive groups: 0

Topological Properties
Globularity: 0.00336549	Sterimol/B1: 2.37474	Sterimol/B2: 2.51223	Sterimol/B3: 3.86828
Sterimol/B4: 6.12862	Sterimol/L: 19.8518

Surface and Volume Properties
Accessible surface: 612.62	Positive charged surface: 308.108	Negative charged surface: 304.512	Volume: 331.25
Hydrophobic surface: 483.145	Hydrophilic surface: 129.475

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.