MMsINC Database Search


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MMsINC code: MMs03911859

Type: Neutral
Formula: C₂₀H₂₁N₂S+

SMILES:

S1c2n(CCC1)c([n+](c2-c1ccc(cc1)C)-c1ccccc1)C

InChI:

InChI=1/C20H21N2S/c1-15-9-11-17(12-10-15)19-20-21(13-6-14-23-20)16(2)22(19)18-7-4-3-5-8-18/h3-5,7-12H,6,13-14H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2099 kcal/mol

Physical Properties
Molecular Weight: 321.468 g/mol	logS: -6.12125	SlogP: 4.81084	Reactive groups: 0

Topological Properties
Globularity: 0.0974599	Sterimol/B1: 2.71602	Sterimol/B2: 2.94417	Sterimol/B3: 3.90749
Sterimol/B4: 8.99122	Sterimol/L: 13.972

Surface and Volume Properties
Accessible surface: 563.775	Positive charged surface: 373.178	Negative charged surface: 190.597	Volume: 326.375
Hydrophobic surface: 515.342	Hydrophilic surface: 48.433

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: no related molecules available.