MMsINC Database Search


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MMsINC code: MMs01334570

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S

SMILES:

S(CC(OC)=O)c1nc2c(n1CCc1ccccc1)cccc2

InChI:

InChI=1/C18H18N2O2S/c1-22-17(21)13-23-18-19-15-9-5-6-10-16(15)20(18)12-11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4999 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -5.55927	SlogP: 3.81047	Reactive groups: 1

Topological Properties
Globularity: 0.0221482	Sterimol/B1: 2.67289	Sterimol/B2: 2.77002	Sterimol/B3: 3.80349
Sterimol/B4: 10.2557	Sterimol/L: 16.8051

Surface and Volume Properties
Accessible surface: 596.73	Positive charged surface: 370.531	Negative charged surface: 226.2	Volume: 314.75
Hydrophobic surface: 507.747	Hydrophilic surface: 88.983

Pharmacophoric Properties
Hydrogen bond donors: 0	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.