MMsINC Database Search


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MMsINC code: MMs02214800

Type: Neutral
Formula: C₁₀H₁₇N₃O₂S

SMILES:

S(=O)(=O)(NCCN(C)C)c1ccc(N)cc1

InChI:

InChI=1/C10H17N3O2S/c1-13(2)8-7-12-16(14,15)10-5-3-9(11)4-6-10/h3-6,12H,7-8,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4364 kcal/mol

Physical Properties
Molecular Weight: 243.331 g/mol	logS: -0.84163	SlogP: 0.1087	Reactive groups: 0

Topological Properties
Globularity: 0.111441	Sterimol/B1: 2.82952	Sterimol/B2: 3.13578	Sterimol/B3: 4.76291
Sterimol/B4: 6.22143	Sterimol/L: 13.6556

Surface and Volume Properties
Accessible surface: 467.423	Positive charged surface: 329.462	Negative charged surface: 137.961	Volume: 228.125
Hydrophobic surface: 321.687	Hydrophilic surface: 145.736

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02214801
NCID-ZINC00392584