MMsINC Database Search


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MMsINC code: MMs01978333

Type: Neutral
Formula: C₁₅H₁₁N₃OS₂

SMILES:

s1c2cc(OC)ccc2nc1Nc1sc2c(n1)cccc2

InChI:

InChI=1/C15H11N3OS2/c1-19-9-6-7-11-13(8-9)21-15(17-11)18-14-16-10-4-2-3-5-12(10)20-14/h2-8H,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5649 kcal/mol

Physical Properties
Molecular Weight: 313.405 g/mol	logS: -5.62928	SlogP: 4.6582	Reactive groups: 0

Topological Properties
Globularity: 0.00236091	Sterimol/B1: 2.37424	Sterimol/B2: 2.37615	Sterimol/B3: 3.14261
Sterimol/B4: 6.24336	Sterimol/L: 18.1943

Surface and Volume Properties
Accessible surface: 530.48	Positive charged surface: 305.568	Negative charged surface: 224.912	Volume: 275.875
Hydrophobic surface: 435.337	Hydrophilic surface: 95.143

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.