MMsINC Database Search


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

MMsINC code: MMs01050512

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S

SMILES:

S(C)c1cc(NC(=O)CN2c3c(CCC2=O)cccc3)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1064 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -4.5646	SlogP: 3.32637	Reactive groups: 0

Topological Properties
Globularity: 0.0949202	Sterimol/B1: 3.03641	Sterimol/B2: 4.55738	Sterimol/B3: 4.86702
Sterimol/B4: 5.46855	Sterimol/L: 16.3552

Surface and Volume Properties
Accessible surface: 572.181	Positive charged surface: 324.907	Negative charged surface: 247.274	Volume: 310
Hydrophobic surface: 454.733	Hydrophilic surface: 117.448

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.