MMsINC Database Search


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MMsINC code: MMs01634573

Type: Neutral
Formula: C₁₈H₂₁N₂OS+

SMILES:

S\C(=N\CC)\C([n+]1ccccc1)C(=O)c1ccc(cc1)CC

InChI:

InChI=1/C18H20N2OS/c1-3-14-8-10-15(11-9-14)17(21)16(18(22)19-4-2)20-12-6-5-7-13-20/h5-13,16H,3-4H2,1-2H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1963 kcal/mol

Physical Properties
Molecular Weight: 313.445 g/mol	logS: -4.8825	SlogP: 3.40417	Reactive groups: 0

Topological Properties
Globularity: 0.094422	Sterimol/B1: 3.14066	Sterimol/B2: 4.66531	Sterimol/B3: 5.1616
Sterimol/B4: 5.61513	Sterimol/L: 16.6621

Surface and Volume Properties
Accessible surface: 586.349	Positive charged surface: 347.655	Negative charged surface: 238.694	Volume: 317.5
Hydrophobic surface: 452.591	Hydrophilic surface: 133.758

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.