MMsINC Database Search


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

MMsINC code: MMs02716804

Type: Neutral
Formula: C₂₁H₁₈N₂O₄S

SMILES:

S(=O)(=O)(n1c2c(cc1C(O)c1cccnc1)cc(OC)cc2)c1ccccc1

InChI:

InChI=1/C21H18N2O4S/c1-27-17-9-10-19-16(12-17)13-20(21(24)15-6-5-11-22-14-15)23(19)28(25,26)18-7-3-2-4-8-18/h2-14,21,24H,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.001 kcal/mol

Physical Properties
Molecular Weight: 394.451 g/mol	logS: -4.09982	SlogP: 3.4591	Reactive groups: 0

Topological Properties
Globularity: 0.149146	Sterimol/B1: 3.97247	Sterimol/B2: 4.04646	Sterimol/B3: 4.31083
Sterimol/B4: 9.42057	Sterimol/L: 14.9607

Surface and Volume Properties
Accessible surface: 596.067	Positive charged surface: 344.078	Negative charged surface: 247.239	Volume: 354.625
Hydrophobic surface: 496.291	Hydrophilic surface: 99.776

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.