MMsINC Database Search


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MMsINC code: MMs02643339

Type: Ionized
Formula: C₁₃H₂₄N₂S+2

SMILES:

s1ccc(C)c1C[NH+](C)C1CC[NH+](CC1)C

InChI:

InChI=1/C13H22N2S/c1-11-6-9-16-13(11)10-15(3)12-4-7-14(2)8-5-12/h6,9,12H,4-5,7-8,10H2,1-3H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1481 kcal/mol

Physical Properties
Molecular Weight: 240.415 g/mol	logS: -1.62496	SlogP: 0.01472	Reactive groups: 0

Topological Properties
Globularity: 0.0780623	Sterimol/B1: 2.08328	Sterimol/B2: 3.34955	Sterimol/B3: 3.71701
Sterimol/B4: 5.98625	Sterimol/L: 14.943

Surface and Volume Properties
Accessible surface: 482.636	Positive charged surface: 370.64	Negative charged surface: 111.996	Volume: 262.875
Hydrophobic surface: 413.167	Hydrophilic surface: 69.469

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

MMs02643338
PUBCHEM-ZINC00236641