MMsINC Database Search


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MMsINC code: MMs02307722

Type: Neutral
Formula: C₁₈H₂₁N₂OS+

SMILES:

S1c2c(N(c3c1cccc3)C(=O)C([N+](C)(C)C)C)cccc2

InChI:

InChI=1/C18H21N2OS/c1-13(20(2,3)4)18(21)19-14-9-5-7-11-16(14)22-17-12-8-6-10-15(17)19/h5-13H,1-4H3/q+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=246.112 kcal/mol

Physical Properties
Molecular Weight: 313.445 g/mol	logS: -4.00361	SlogP: 3.9106	Reactive groups: 0

Topological Properties
Globularity: 0.17706	Sterimol/B1: 2.19878	Sterimol/B2: 4.76773	Sterimol/B3: 5.66175
Sterimol/B4: 6.82472	Sterimol/L: 12.7671

Surface and Volume Properties
Accessible surface: 509.004	Positive charged surface: 329.978	Negative charged surface: 179.026	Volume: 301.625
Hydrophobic surface: 403.924	Hydrophilic surface: 105.08

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.