MMsINC Database Search


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MMsINC code: MMs02138717

Type: Neutral
Formula: C₁₀H₉ClN₄OS

SMILES:

Clc1ccc(cc1)-c1nc(on1)CSC(N)=N

InChI:

InChI=1/C10H9ClN4OS/c11-7-3-1-6(2-4-7)9-14-8(16-15-9)5-17-10(12)13/h1-4H,5H2,(H3,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5123 kcal/mol

Physical Properties
Molecular Weight: 268.728 g/mol	logS: -5.41874	SlogP: 2.78307	Reactive groups: 0

Topological Properties
Globularity: 0.0351369	Sterimol/B1: 2.7914	Sterimol/B2: 3.0977	Sterimol/B3: 3.185
Sterimol/B4: 5.20365	Sterimol/L: 16.8494

Surface and Volume Properties
Accessible surface: 474.794	Positive charged surface: 228.622	Negative charged surface: 246.172	Volume: 225.125
Hydrophobic surface: 264.018	Hydrophilic surface: 210.776

Pharmacophoric Properties
Hydrogen bond donors: 2	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.