MMsINC Database Search


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MMsINC code: MMs02033130

Type: Neutral
Formula: C₁₅H₁₄N₄S₂

SMILES:

s1c(-c2nnc(SCc3cccnc3)cc2)c(nc1C)C

InChI:

InChI=1/C15H14N4S2/c1-10-15(21-11(2)17-10)13-5-6-14(19-18-13)20-9-12-4-3-7-16-8-12/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9966 kcal/mol

Physical Properties
Molecular Weight: 314.437 g/mol	logS: -3.50127	SlogP: 4.17064	Reactive groups: 0

Topological Properties
Globularity: 0.0288242	Sterimol/B1: 2.28132	Sterimol/B2: 3.50487	Sterimol/B3: 3.73354
Sterimol/B4: 6.92354	Sterimol/L: 19.2065

Surface and Volume Properties
Accessible surface: 565.984	Positive charged surface: 335.395	Negative charged surface: 230.589	Volume: 288.875
Hydrophobic surface: 471.514	Hydrophilic surface: 94.47

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.