MMsINC Database Search


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MMsINC code: MMs01412931

Type: Neutral
Formula: C₈H₁₆N₂S+2

SMILES:

s1cccc1C([NH+](C)C)C[NH3+]

InChI:

InChI=1/C8H14N2S/c1-10(2)7(6-9)8-4-3-5-11-8/h3-5,7H,6,9H2,1-2H3/p+2/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9004 kcal/mol

Physical Properties
Molecular Weight: 172.296 g/mol	logS: -0.70558	SlogP: -0.7289	Reactive groups: 0

Topological Properties
Globularity: 0.264911	Sterimol/B1: 2.4851	Sterimol/B2: 2.66926	Sterimol/B3: 4.575
Sterimol/B4: 5.63192	Sterimol/L: 10.2131

Surface and Volume Properties
Accessible surface: 379.951	Positive charged surface: 286.119	Negative charged surface: 93.8318	Volume: 186.125
Hydrophobic surface: 267.196	Hydrophilic surface: 112.755

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

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Ions/Tautomers related molecules

MMs01412932
ENAMINE-ZINC03389669