MMsINC Database Search


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

MMsINC code: MMs01019543

Type: Neutral
Formula: C₂₁H₁₈N₂O₃S

SMILES:

s1c-2c(cc1C(=O)NCc1cc(OC)ccc1)C(=O)N(c1c-2cccc1)C

InChI:

InChI=1/C21H18N2O3S/c1-23-17-9-4-3-8-15(17)19-16(21(23)25)11-18(27-19)20(24)22-12-13-6-5-7-14(10-13)26-2/h3-11H,12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.32 kcal/mol

Physical Properties
Molecular Weight: 378.452 g/mol	logS: -5.76964	SlogP: 4.2101	Reactive groups: 0

Topological Properties
Globularity: 0.0367954	Sterimol/B1: 3.38426	Sterimol/B2: 4.07414	Sterimol/B3: 4.67072
Sterimol/B4: 6.91098	Sterimol/L: 18.4771

Surface and Volume Properties
Accessible surface: 639.741	Positive charged surface: 385.091	Negative charged surface: 254.65	Volume: 349.875
Hydrophobic surface: 540.904	Hydrophilic surface: 98.837

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.