MMsINC Database Search


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MMsINC code: MMs01607703

Type: Neutral
Formula: C₁₆H₁₆N₃S+

SMILES:

s1cc[n+]2c1nccc2\C=C\c1ccc(N(C)C)cc1

InChI:

InChI=1/C16H16N3S/c1-18(2)14-6-3-13(4-7-14)5-8-15-9-10-17-16-19(15)11-12-20-16/h3-12H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4697 kcal/mol

Physical Properties
Molecular Weight: 282.391 g/mol	logS: -4.01582	SlogP: 3.1182	Reactive groups: 0

Topological Properties
Globularity: 0.00567108	Sterimol/B1: 2.36656	Sterimol/B2: 2.4462	Sterimol/B3: 3.8192
Sterimol/B4: 5.97979	Sterimol/L: 16.7165

Surface and Volume Properties
Accessible surface: 521.132	Positive charged surface: 328.753	Negative charged surface: 192.379	Volume: 279.25
Hydrophobic surface: 486.808	Hydrophilic surface: 34.324

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: no related molecules available.