MMsINC Database Search


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

MMsINC code: MMs02039726

Type: Neutral
Formula: C₂₃H₂₀N₂O₂S

SMILES:

S(=O)(=O)(c1cnc2c(cc(cc2)C)c1NCc1ccccc1)c1ccccc1

InChI:

InChI=1/C23H20N2O2S/c1-17-12-13-21-20(14-17)23(25-15-18-8-4-2-5-9-18)22(16-24-21)28(26,27)19-10-6-3-7-11-19/h2-14,16H,15H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.142 kcal/mol

Physical Properties
Molecular Weight: 388.491 g/mol	logS: -5.97625	SlogP: 5.25452	Reactive groups: 0

Topological Properties
Globularity: 0.196848	Sterimol/B1: 3.23184	Sterimol/B2: 5.12549	Sterimol/B3: 5.48825
Sterimol/B4: 7.54622	Sterimol/L: 13.2041

Surface and Volume Properties
Accessible surface: 605.427	Positive charged surface: 327.713	Negative charged surface: 273.305	Volume: 368.125
Hydrophobic surface: 527.572	Hydrophilic surface: 77.855

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.