MMsINC Database Search


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MMsINC code: MMs00638691

Type: Neutral
Formula: C₁₆H₁₂ClN₅OS₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)CSc1nnc(n1C)-c1sccc1

InChI:

InChI=1/C16H12ClN5OS2/c1-22-15(12-3-2-8-24-12)19-20-16(22)25-9-13-18-14(21-23-13)10-4-6-11(17)7-5-10/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.757 kcal/mol

Physical Properties
Molecular Weight: 389.891 g/mol	logS: -8.10978	SlogP: 5.1649	Reactive groups: 0

Topological Properties
Globularity: 0.0332462	Sterimol/B1: 2.25837	Sterimol/B2: 2.42615	Sterimol/B3: 4.94654
Sterimol/B4: 5.19927	Sterimol/L: 21.742

Surface and Volume Properties
Accessible surface: 626.806	Positive charged surface: 284.388	Negative charged surface: 342.418	Volume: 327.25
Hydrophobic surface: 499.322	Hydrophilic surface: 127.484

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.