MMsINC Database Search


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MMsINC code: MMs02214801

Type: Ionized
Formula: C₁₀H₁₈N₃O₂S+

SMILES:

S(=O)(=O)(NCC[NH+](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/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0077 kcal/mol

Physical Properties
Molecular Weight: 244.339 g/mol	logS: -0.81724	SlogP: -1.3084	Reactive groups: 0

Topological Properties
Globularity: 0.142947	Sterimol/B1: 2.86096	Sterimol/B2: 3.00679	Sterimol/B3: 4.80191
Sterimol/B4: 6.53903	Sterimol/L: 13.1755

Surface and Volume Properties
Accessible surface: 475.235	Positive charged surface: 340.161	Negative charged surface: 135.074	Volume: 236.75
Hydrophobic surface: 265.12	Hydrophilic surface: 210.115

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs02214800
NCID-ZINC00392584