MMsINC Database Search


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MMsINC code: MMs03307527

Type: Ionized
Formula: C₁₄H₂₄N₅S+

SMILES:

Sc1ncnc2n(cnc12)C(CCC[NH+](CC)CC)C

InChI:

InChI=1/C14H23N5S/c1-4-18(5-2)8-6-7-11(3)19-10-17-12-13(19)15-9-16-14(12)20/h9-11H,4-8H2,1-3H3,(H,15,16,20)/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3664 kcal/mol

Physical Properties
Molecular Weight: 294.447 g/mol	logS: -3.95386	SlogP: 1.4764	Reactive groups: 0

Topological Properties
Globularity: 0.090946	Sterimol/B1: 2.6665	Sterimol/B2: 3.40848	Sterimol/B3: 4.74679
Sterimol/B4: 6.45574	Sterimol/L: 16.5412

Surface and Volume Properties
Accessible surface: 573.624	Positive charged surface: 411.364	Negative charged surface: 162.26	Volume: 304.5
Hydrophobic surface: 350.534	Hydrophilic surface: 223.09

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03307526
PUBCHEM-ZINC05561615