MMsINC Database Search


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MMsINC code: MMs00096770

Type: Neutral
Formula: C₁₂H₂₂N₂S+2

SMILES:

s1cccc1C[NH+](C)C1CC[NH+](CC1)C

InChI:

InChI=1/C12H20N2S/c1-13-7-5-11(6-8-13)14(2)10-12-4-3-9-15-12/h3-4,9,11H,5-8,10H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0916 kcal/mol

Physical Properties
Molecular Weight: 226.388 g/mol	logS: -1.46449	SlogP: -0.2937	Reactive groups: 0

Topological Properties
Globularity: 0.0769407	Sterimol/B1: 3.10839	Sterimol/B2: 3.17231	Sterimol/B3: 3.34722
Sterimol/B4: 4.76861	Sterimol/L: 14.8503

Surface and Volume Properties
Accessible surface: 457.101	Positive charged surface: 357.821	Negative charged surface: 99.2799	Volume: 244.875
Hydrophobic surface: 386.598	Hydrophilic surface: 70.503

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

MMs00096771
ASINEX-ZINC00239367