MMsINC Database Search


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

MMsINC code: MMs00177345

Type: Neutral
Formula: C₂₂H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)C)c1ccc(OCC(=O)NCc2cccnc2)cc1

InChI:

InChI=1/C22H23N3O4S/c1-25(16-18-6-3-2-4-7-18)30(27,28)21-11-9-20(10-12-21)29-17-22(26)24-15-19-8-5-13-23-14-19/h2-14H,15-17H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8155 kcal/mol

Physical Properties
Molecular Weight: 425.509 g/mol	logS: -3.79905	SlogP: 3.1303	Reactive groups: 0

Topological Properties
Globularity: 0.026087	Sterimol/B1: 2.02326	Sterimol/B2: 3.77197	Sterimol/B3: 4.00057
Sterimol/B4: 6.59127	Sterimol/L: 23.7402

Surface and Volume Properties
Accessible surface: 721.891	Positive charged surface: 457.853	Negative charged surface: 264.038	Volume: 397
Hydrophobic surface: 592.198	Hydrophilic surface: 129.693

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