MMsINC Database Search


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MMsINC code: MMs01232211

Type: Neutral
Formula: C₁₂H₁₅N₂S+

SMILES:

S(CC(C)=C)c1[nH+]c2cc(ccc2[nH]1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.41947 kcal/mol

Physical Properties
Molecular Weight: 219.332 g/mol	logS: -4.39043	SlogP: 2.95862	Reactive groups: 0

Topological Properties
Globularity: 0.0299669	Sterimol/B1: 2.57115	Sterimol/B2: 2.66562	Sterimol/B3: 4.02476
Sterimol/B4: 5.36396	Sterimol/L: 15.2262

Surface and Volume Properties
Accessible surface: 470.573	Positive charged surface: 295.836	Negative charged surface: 174.736	Volume: 224.75
Hydrophobic surface: 323.871	Hydrophilic surface: 146.702

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

MMs01232212
ENAMINE-ZINC00512904