MMsINC Database Search


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MMsINC code: MMs00437914

Type: Neutral
Formula: C₁₁H₂₂N₂S+2

SMILES:

s1ccc(C)c1C[NH2+]CCC[NH+](C)C

InChI:

InChI=1/C11H20N2S/c1-10-5-8-14-11(10)9-12-6-4-7-13(2)3/h5,8,12H,4,6-7,9H2,1-3H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1735 kcal/mol

Physical Properties
Molecular Weight: 214.377 g/mol	logS: -1.1434	SlogP: -0.07908	Reactive groups: 0

Topological Properties
Globularity: 0.0577661	Sterimol/B1: 2.13023	Sterimol/B2: 2.16939	Sterimol/B3: 4.29573
Sterimol/B4: 5.96787	Sterimol/L: 15.1578

Surface and Volume Properties
Accessible surface: 483.568	Positive charged surface: 372.058	Negative charged surface: 111.51	Volume: 239.125
Hydrophobic surface: 395.796	Hydrophilic surface: 87.772

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

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Ions/Tautomers related molecules

MMs00437915
ASINEX-ZINC05019784