MMsINC Database Search


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MMsINC code: MMs02690055

Type: Ionized
Formula: C₁₃H₂₃N₄O₂S+

SMILES:

S(=O)(=O)(NC)c1cnccc1N1CC[NH+](CC1)C(C)C

InChI:

InChI=1/C13H22N4O2S/c1-11(2)16-6-8-17(9-7-16)12-4-5-15-10-13(12)20(18,19)14-3/h4-5,10-11,14H,6-9H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2863 kcal/mol

Physical Properties
Molecular Weight: 299.419 g/mol	logS: -0.56889	SlogP: -0.897	Reactive groups: 0

Topological Properties
Globularity: 0.127381	Sterimol/B1: 2.79498	Sterimol/B2: 3.89387	Sterimol/B3: 4.9833
Sterimol/B4: 6.16343	Sterimol/L: 13.5303

Surface and Volume Properties
Accessible surface: 504.11	Positive charged surface: 395.308	Negative charged surface: 108.803	Volume: 288.875
Hydrophobic surface: 365.681	Hydrophilic surface: 138.429

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02690054
PUBCHEM-ZINC00481271