MMsINC Database Search


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

MMsINC code: MMs01983507

Type: Neutral
Formula: C₂₁H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1ccc(NC(=O)\C=C\c2occc2)cc1

InChI:

InChI=1/C21H18N2O4S/c24-21(12-9-18-5-3-15-27-18)22-17-7-10-19(11-8-17)28(25,26)23-14-13-16-4-1-2-6-20(16)23/h1-12,15H,13-14H2,(H,22,24)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8505 kcal/mol

Physical Properties
Molecular Weight: 394.451 g/mol	logS: -5.53355	SlogP: 3.68287	Reactive groups: 0

Topological Properties
Globularity: 0.056573	Sterimol/B1: 2.53224	Sterimol/B2: 4.30553	Sterimol/B3: 4.32245
Sterimol/B4: 8.17008	Sterimol/L: 18.7915

Surface and Volume Properties
Accessible surface: 646.147	Positive charged surface: 339.098	Negative charged surface: 307.049	Volume: 356.5
Hydrophobic surface: 539.805	Hydrophilic surface: 106.342

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.