MMsINC Database Search


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MMsINC code: MMs03586313

Type: Neutral
Formula: C₁₂H₁₅ClN₆S₂

SMILES:

Clc1ccc(cc1)/C(=N/NC(=S)N)/C\C(=N\NC(=S)N)\C

InChI:

InChI=1/C12H15ClN6S2/c1-7(16-18-11(14)20)6-10(17-19-12(15)21)8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H3,14,18,20)(H3,15,19,21)/b16-7-,17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3807 kcal/mol

Physical Properties
Molecular Weight: 342.879 g/mol	logS: -5.00465	SlogP: 1.4765	Reactive groups: 0

Topological Properties
Globularity: 0.282487	Sterimol/B1: 2.12957	Sterimol/B2: 2.51462	Sterimol/B3: 8.39907
Sterimol/B4: 8.46728	Sterimol/L: 14.6097

Surface and Volume Properties
Accessible surface: 574.246	Positive charged surface: 252.355	Negative charged surface: 321.891	Volume: 298.125
Hydrophobic surface: 288.534	Hydrophilic surface: 285.712

Pharmacophoric Properties
Hydrogen bond donors: 4	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.