MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00397433

Type: Neutral
Formula: C₁₈H₁₆N₂O₂S

SMILES:

S(CC(=O)c1cc(C)c(cc1)C)C1=NC(=O)c2c(N1)cccc2

InChI:

InChI=1/C18H16N2O2S/c1-11-7-8-13(9-12(11)2)16(21)10-23-18-19-15-6-4-3-5-14(15)17(22)20-18/h3-9H,10H2,1-2H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8936 kcal/mol

Physical Properties
Molecular Weight: 324.404 g/mol	logS: -6.28638	SlogP: 3.84124	Reactive groups: 0

Topological Properties
Globularity: 0.00481688	Sterimol/B1: 2.3767	Sterimol/B2: 2.512	Sterimol/B3: 2.58635
Sterimol/B4: 6.02742	Sterimol/L: 18.4859

Surface and Volume Properties
Accessible surface: 575.2	Positive charged surface: 312.731	Negative charged surface: 262.469	Volume: 303.375
Hydrophobic surface: 424.629	Hydrophilic surface: 150.571

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.