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MMsINC code: MMs01078539

Type: Neutral
Formula: C₁₃H₁₅N₃O₂S₂

SMILES:

s1c2cc(OCC)ccc2nc1NC(=S)NC(=O)CC

InChI:

InChI=1/C13H15N3O2S2/c1-3-11(17)15-12(19)16-13-14-9-6-5-8(18-4-2)7-10(9)20-13/h5-7H,3-4H2,1-2H3,(H2,14,15,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1654 kcal/mol

Physical Properties
Molecular Weight: 309.414 g/mol	logS: -4.92403	SlogP: 2.918	Reactive groups: 0

Topological Properties
Globularity: 0.00678839	Sterimol/B1: 2.16876	Sterimol/B2: 2.37504	Sterimol/B3: 2.37688
Sterimol/B4: 6.11636	Sterimol/L: 19.5487

Surface and Volume Properties
Accessible surface: 547.209	Positive charged surface: 333.692	Negative charged surface: 213.517	Volume: 273.125
Hydrophobic surface: 359.34	Hydrophilic surface: 187.869

Pharmacophoric Properties
Hydrogen bond donors: 2	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.