MMsINC Database Search


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MMsINC code: MMs01978422

Type: Neutral
Formula: C₁₃H₁₇N₃O₂S

SMILES:

S=C(NCNC(=O)c1ccccc1)N1CCOCC1

InChI:

InChI=1/C13H17N3O2S/c17-12(11-4-2-1-3-5-11)14-10-15-13(19)16-6-8-18-9-7-16/h1-5H,6-10H2,(H,14,17)(H,15,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5406 kcal/mol

Physical Properties
Molecular Weight: 279.364 g/mol	logS: -2.88937	SlogP: 0.5806	Reactive groups: 0

Topological Properties
Globularity: 0.125501	Sterimol/B1: 2.27435	Sterimol/B2: 4.29724	Sterimol/B3: 4.7545
Sterimol/B4: 5.96822	Sterimol/L: 14.6804

Surface and Volume Properties
Accessible surface: 513.288	Positive charged surface: 336.434	Negative charged surface: 176.854	Volume: 263.875
Hydrophobic surface: 386.947	Hydrophilic surface: 126.341

Pharmacophoric Properties
Hydrogen bond donors: 2	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.