MMsINC Database Search


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

MMsINC code: MMs01570901

Type: Neutral
Formula: C₁₉H₁₈N₂O₂S

SMILES:

S=C1NC(C(C(=O)c2ccccc2)=C(N1)C)c1ccc(OC)cc1

InChI:

InChI=1/C19H18N2O2S/c1-12-16(18(22)14-6-4-3-5-7-14)17(21-19(24)20-12)13-8-10-15(23-2)11-9-13/h3-11,17H,1-2H3,(H2,20,21,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9918 kcal/mol

Physical Properties
Molecular Weight: 338.431 g/mol	logS: -5.47566	SlogP: 3.4664	Reactive groups: 1

Topological Properties
Globularity: 0.190226	Sterimol/B1: 2.21046	Sterimol/B2: 4.43672	Sterimol/B3: 6.35781
Sterimol/B4: 7.89563	Sterimol/L: 14.4319

Surface and Volume Properties
Accessible surface: 577.005	Positive charged surface: 321.583	Negative charged surface: 255.422	Volume: 322.375
Hydrophobic surface: 432.806	Hydrophilic surface: 144.199

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.