MMsINC Database Search


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

MMsINC code: MMs00430007

Type: Neutral
Formula: C₁₈H₁₆N₂O₂S

SMILES:

s1cccc1C(=O)NC1=CC=CN(Cc2ccc(cc2)C)C1=O

InChI:

InChI=1/C18H16N2O2S/c1-13-6-8-14(9-7-13)12-20-10-2-4-15(18(20)22)19-17(21)16-5-3-11-23-16/h2-11H,12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0094 kcal/mol

Physical Properties
Molecular Weight: 324.404 g/mol	logS: -4.63886	SlogP: 3.49272	Reactive groups: 0

Topological Properties
Globularity: 0.0707459	Sterimol/B1: 2.30758	Sterimol/B2: 2.43426	Sterimol/B3: 4.84366
Sterimol/B4: 8.50568	Sterimol/L: 16.1428

Surface and Volume Properties
Accessible surface: 570.141	Positive charged surface: 299.588	Negative charged surface: 270.552	Volume: 307.375
Hydrophobic surface: 503.032	Hydrophilic surface: 67.109

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.