MMsINC Database Search


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MMsINC code: MMs02285604

Type: Neutral
Formula: C₁₉H₂₀NS+

SMILES:

s1cc(cc1)CC[NH+](Cc1ccccc1)C(CC#C)C#C

InChI:

InChI=1/C19H19NS/c1-3-8-19(4-2)20(13-11-18-12-14-21-16-18)15-17-9-6-5-7-10-17/h1-2,5-7,9-10,12,14,16,19H,8,11,13,15H2/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0108 kcal/mol

Physical Properties
Molecular Weight: 294.442 g/mol	logS: -4.43428	SlogP: 2.66719	Reactive groups: 0

Topological Properties
Globularity: 0.173194	Sterimol/B1: 2.077	Sterimol/B2: 2.33522	Sterimol/B3: 7.18463
Sterimol/B4: 8.46613	Sterimol/L: 15.847

Surface and Volume Properties
Accessible surface: 571.049	Positive charged surface: 280.872	Negative charged surface: 290.176	Volume: 322
Hydrophobic surface: 545.833	Hydrophilic surface: 25.216

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

MMs02285605
NCID-ZINC01644527