MMsINC Database Search


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MMsINC code: MMs00533883

Type: Neutral
Formula: C₁₄H₁₄N₆S₂

SMILES:

S(Cc1nnc(n1N)CSc1ncccc1)c1ncccc1

InChI:

InChI=1/C14H14N6S2/c15-20-11(9-21-13-5-1-3-7-16-13)18-19-12(20)10-22-14-6-2-4-8-17-14/h1-8H,9-10,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8528 kcal/mol

Physical Properties
Molecular Weight: 330.44 g/mol	logS: -3.31179	SlogP: 2.8993	Reactive groups: 0

Topological Properties
Globularity: 0.0324933	Sterimol/B1: 2.48771	Sterimol/B2: 2.98125	Sterimol/B3: 4.75048
Sterimol/B4: 4.81075	Sterimol/L: 19.7875

Surface and Volume Properties
Accessible surface: 592.212	Positive charged surface: 355.781	Negative charged surface: 236.431	Volume: 298
Hydrophobic surface: 404.815	Hydrophilic surface: 187.397

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.