MMsINC Database Search


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MMsINC code: MMs03636624

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S

SMILES:

s1c2c(cc(OCC)cc2)c(O)c1\C=N\CCc1ncccc1

InChI:

InChI=1/C18H18N2O2S/c1-2-22-14-6-7-16-15(11-14)18(21)17(23-16)12-19-10-8-13-5-3-4-9-20-13/h3-7,9,11-12,21H,2,8,10H2,1H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5651 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -3.8789	SlogP: 4.06217	Reactive groups: 0

Topological Properties
Globularity: 0.0199299	Sterimol/B1: 3.1016	Sterimol/B2: 3.1196	Sterimol/B3: 3.26704
Sterimol/B4: 5.21693	Sterimol/L: 21.8081

Surface and Volume Properties
Accessible surface: 618.104	Positive charged surface: 399.022	Negative charged surface: 213.141	Volume: 312.375
Hydrophobic surface: 520.887	Hydrophilic surface: 97.217

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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.