MMsINC Database Search


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MMsINC code: MMs00488105

Type: Neutral
Formula: C₁₄H₂₃N₂S₂+

SMILES:

s1c(S)c(cc1C[NH+](C)C)\C=N\C1CCCCC1

InChI:

InChI=1/C14H22N2S2/c1-16(2)10-13-8-11(14(17)18-13)9-15-12-6-4-3-5-7-12/h8-9,12,17H,3-7,10H2,1-2H3/p+1/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7854 kcal/mol

Physical Properties
Molecular Weight: 283.484 g/mol	logS: -3.93987	SlogP: 2.6993	Reactive groups: 0

Topological Properties
Globularity: 0.0543393	Sterimol/B1: 2.1004	Sterimol/B2: 3.5272	Sterimol/B3: 4.76173
Sterimol/B4: 5.43561	Sterimol/L: 16.7378

Surface and Volume Properties
Accessible surface: 550.988	Positive charged surface: 404.95	Negative charged surface: 146.038	Volume: 287.875
Hydrophobic surface: 423.748	Hydrophilic surface: 127.24

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

MMs00488106
CHEMBLOCK-ZINC00042375