MMsINC Database Search


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

MMsINC code: MMs02595864

Type: Neutral
Formula: C₂₀H₁₈N₂O₂S

SMILES:

S\1\C(=C\c2ccccc2OCC=C)\C(=O)N/C/1=N/c1ccccc1C

InChI:

InChI=1/C20H18N2O2S/c1-3-12-24-17-11-7-5-9-15(17)13-18-19(23)22-20(25-18)21-16-10-6-4-8-14(16)2/h3-11,13H,1,12H2,2H3,(H,21,22,23)/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0151 kcal/mol

Physical Properties
Molecular Weight: 350.442 g/mol	logS: -5.71637	SlogP: 4.45142	Reactive groups: 0

Topological Properties
Globularity: 0.0601869	Sterimol/B1: 2.44685	Sterimol/B2: 4.81023	Sterimol/B3: 5.29529
Sterimol/B4: 6.24583	Sterimol/L: 18.0395

Surface and Volume Properties
Accessible surface: 629.552	Positive charged surface: 362.196	Negative charged surface: 267.355	Volume: 337.125
Hydrophobic surface: 467.973	Hydrophilic surface: 161.579

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.