MMsINC Database Search


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MMsINC code: MMs02862929

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=256.116 kcal/mol

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

Topological Properties
Globularity: 0.171593	Sterimol/B1: 2.18162	Sterimol/B2: 4.73955	Sterimol/B3: 5.75387
Sterimol/B4: 6.85614	Sterimol/L: 12.8554

Surface and Volume Properties
Accessible surface: 519.161	Positive charged surface: 336.897	Negative charged surface: 182.264	Volume: 303.25
Hydrophobic surface: 412.315	Hydrophilic surface: 106.846

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.