MMsINC Database Search


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MMsINC code: MMs03499958

Type: Neutral
Formula: C₁₄H₁₂ClN₅O₂S

SMILES:

Clc1cc(NC(=O)CSc2ncnc3[nH]cnc23)c(OC)cc1

InChI:

InChI=1/C14H12ClN5O2S/c1-22-10-3-2-8(15)4-9(10)20-11(21)5-23-14-12-13(17-6-16-12)18-7-19-14/h2-4,6-7H,5H2,1H3,(H,20,21)(H,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.97 kcal/mol

Physical Properties
Molecular Weight: 349.802 g/mol	logS: -5.5857	SlogP: 2.7457	Reactive groups: 0

Topological Properties
Globularity: 0.0128005	Sterimol/B1: 2.38628	Sterimol/B2: 2.54867	Sterimol/B3: 3.23673
Sterimol/B4: 8.52042	Sterimol/L: 17.0596

Surface and Volume Properties
Accessible surface: 577.02	Positive charged surface: 379.364	Negative charged surface: 197.656	Volume: 291.25
Hydrophobic surface: 388.27	Hydrophilic surface: 188.75

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.