MMsINC Database Search


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MMsINC code: MMs00533678

Type: Neutral
Formula: C₁₇H₁₈N₂OS

SMILES:

S=C(NCc1cc(Oc2ccccc2)ccc1)NCC=C

InChI:

InChI=1/C17H18N2OS/c1-2-11-18-17(21)19-13-14-7-6-10-16(12-14)20-15-8-4-3-5-9-15/h2-10,12H,1,11,13H2,(H2,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2803 kcal/mol

Physical Properties
Molecular Weight: 298.41 g/mol	logS: -4.86781	SlogP: 3.8954	Reactive groups: 1

Topological Properties
Globularity: 0.0456462	Sterimol/B1: 2.38266	Sterimol/B2: 3.28733	Sterimol/B3: 4.24262
Sterimol/B4: 6.45531	Sterimol/L: 18.6952

Surface and Volume Properties
Accessible surface: 583.129	Positive charged surface: 334.981	Negative charged surface: 248.148	Volume: 299.25
Hydrophobic surface: 426.38	Hydrophilic surface: 156.749

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.