MMsINC Database Search


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MMsINC code: MMs02318477

Type: Neutral
Formula: C₁₃H₁₅N₃OS₂

SMILES:

S(C)c1cnc(SC)nc1Nc1ccccc1OC

InChI:

InChI=1/C13H15N3OS2/c1-17-10-7-5-4-6-9(10)15-12-11(18-2)8-14-13(16-12)19-3/h4-8H,1-3H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4035 kcal/mol

Physical Properties
Molecular Weight: 293.415 g/mol	logS: -4.91424	SlogP: 3.6726	Reactive groups: 0

Topological Properties
Globularity: 0.0313344	Sterimol/B1: 2.31073	Sterimol/B2: 3.47153	Sterimol/B3: 4.69591
Sterimol/B4: 7.06083	Sterimol/L: 13.1632

Surface and Volume Properties
Accessible surface: 521.83	Positive charged surface: 328.652	Negative charged surface: 193.177	Volume: 269.125
Hydrophobic surface: 407.987	Hydrophilic surface: 113.843

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.