MMsINC Database Search


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MMsINC code: MMs00323109

Type: Neutral
Formula: C₁₂H₁₅N₂S+

SMILES:

S(CC=C)c1[nH+]c2cc(C)c(cc2[nH]1)C

InChI:

InChI=1/C12H14N2S/c1-4-5-15-12-13-10-6-8(2)9(3)7-11(10)14-12/h4,6-7H,1,5H2,2-3H3,(H,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.85098 kcal/mol

Physical Properties
Molecular Weight: 219.332 g/mol	logS: -4.8474	SlogP: 2.87694	Reactive groups: 0

Topological Properties
Globularity: 0.0348601	Sterimol/B1: 2.46873	Sterimol/B2: 2.68519	Sterimol/B3: 4.04702
Sterimol/B4: 5.50538	Sterimol/L: 15.1654

Surface and Volume Properties
Accessible surface: 463.257	Positive charged surface: 288.627	Negative charged surface: 174.63	Volume: 226
Hydrophobic surface: 301.661	Hydrophilic surface: 161.596

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

MMs00323110
ASINEX-ZINC04293968