MMsINC Database Search


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MMsINC code: MMs02889641

Type: Ionized
Formula: C₁₄H₂₆N₂O₂S+2

SMILES:

s1ccc(C)c1C[NH+]1CC[NH+](CC1)CCOCCO

InChI:

InChI=1/C14H24N2O2S/c1-13-2-11-19-14(13)12-16-5-3-15(4-6-16)7-9-18-10-8-17/h2,11,17H,3-10,12H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0059 kcal/mol

Physical Properties
Molecular Weight: 286.44 g/mol	logS: -1.16152	SlogP: -1.38478	Reactive groups: 0

Topological Properties
Globularity: 0.112168	Sterimol/B1: 2.91155	Sterimol/B2: 3.60441	Sterimol/B3: 3.804
Sterimol/B4: 6.05287	Sterimol/L: 15.0744

Surface and Volume Properties
Accessible surface: 550.101	Positive charged surface: 417.241	Negative charged surface: 132.861	Volume: 295.125
Hydrophobic surface: 470.346	Hydrophilic surface: 79.755

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs02889640
PUBCHEM-ZINC02496942