MMsINC Database Search


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MMsINC code: MMs00608897

Type: Neutral
Formula: C₁₇H₁₈N₂O₂S

SMILES:

s1cccc1C(=O)Nc1ccccc1C(=O)N1CCCCC1

InChI:

InChI=1/C17H18N2O2S/c20-16(15-9-6-12-22-15)18-14-8-3-2-7-13(14)17(21)19-10-4-1-5-11-19/h2-3,6-9,12H,1,4-5,10-11H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3699 kcal/mol

Physical Properties
Molecular Weight: 314.409 g/mol	logS: -3.95583	SlogP: 3.6265	Reactive groups: 0

Topological Properties
Globularity: 0.0795693	Sterimol/B1: 2.52967	Sterimol/B2: 3.63507	Sterimol/B3: 3.66235
Sterimol/B4: 8.98521	Sterimol/L: 14.5957

Surface and Volume Properties
Accessible surface: 542.763	Positive charged surface: 314.923	Negative charged surface: 227.841	Volume: 295.375
Hydrophobic surface: 486.626	Hydrophilic surface: 56.137

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