MMsINC Database Search


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

MMsINC code: MMs00923478

Type: Neutral
Formula: C₁₉H₁₈N₂O₄S

SMILES:

S(=O)(=O)(Cc1oc(cc1)C(=O)NCc1cccnc1)c1ccccc1C

InChI:

InChI=1/C19H18N2O4S/c1-14-5-2-3-7-18(14)26(23,24)13-16-8-9-17(25-16)19(22)21-12-15-6-4-10-20-11-15/h2-11H,12-13H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2902 kcal/mol

Physical Properties
Molecular Weight: 370.429 g/mol	logS: -4.01432	SlogP: 3.41972	Reactive groups: 0

Topological Properties
Globularity: 0.0397734	Sterimol/B1: 3.38157	Sterimol/B2: 3.91697	Sterimol/B3: 4.69986
Sterimol/B4: 6.78542	Sterimol/L: 16.8175

Surface and Volume Properties
Accessible surface: 631.198	Positive charged surface: 365.21	Negative charged surface: 265.987	Volume: 334.75
Hydrophobic surface: 505.588	Hydrophilic surface: 125.61

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.