MMsINC Database Search


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MMsINC code: MMs00761971

Type: Neutral
Formula: C₁₄H₁₄N₄S₂

SMILES:

s1c(-c2nc(sc2)Nc2nccc(c2)C)c(nc1C)C

InChI:

InChI=1/C14H14N4S2/c1-8-4-5-15-12(6-8)18-14-17-11(7-19-14)13-9(2)16-10(3)20-13/h4-7H,1-3H3,(H,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6993 kcal/mol

Physical Properties
Molecular Weight: 302.426 g/mol	logS: -3.5429	SlogP: 4.33046	Reactive groups: 0

Topological Properties
Globularity: 0.00706891	Sterimol/B1: 2.42736	Sterimol/B2: 2.53095	Sterimol/B3: 3.34309
Sterimol/B4: 5.54252	Sterimol/L: 17.8745

Surface and Volume Properties
Accessible surface: 534.023	Positive charged surface: 323.602	Negative charged surface: 210.421	Volume: 276.5
Hydrophobic surface: 470.555	Hydrophilic surface: 63.468

Pharmacophoric Properties
Hydrogen bond donors: 1	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.