MMsINC Database Search


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MMsINC code: MMs00097162

Type: Neutral
Formula: C₁₈H₁₉N₂OS+

SMILES:

S1CC(O)Cn2c3c([n+](c12)Cc1ccc(cc1)C)cccc3

InChI:

InChI=1/C18H19N2OS/c1-13-6-8-14(9-7-13)10-19-16-4-2-3-5-17(16)20-11-15(21)12-22-18(19)20/h2-9,15,21H,10-12H2,1H3/q+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0414 kcal/mol

Physical Properties
Molecular Weight: 311.429 g/mol	logS: -5.37947	SlogP: 3.28492	Reactive groups: 0

Topological Properties
Globularity: 0.122126	Sterimol/B1: 2.17791	Sterimol/B2: 4.32648	Sterimol/B3: 5.42953
Sterimol/B4: 7.48644	Sterimol/L: 14.1554

Surface and Volume Properties
Accessible surface: 538.263	Positive charged surface: 342.831	Negative charged surface: 195.432	Volume: 305
Hydrophobic surface: 433.078	Hydrophilic surface: 105.185

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.