MMsINC Database Search


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

MMsINC code: MMs02700729

Type: Tautomer
Formula: C₂₃H₂₀N₂O₂S

SMILES:

S(CCC=1C(=O)N(N(C=1O)c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H20N2O2S/c26-22-21(16-17-28-20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,26H,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.099 kcal/mol

Physical Properties
Molecular Weight: 388.491 g/mol	logS: -6.16966	SlogP: 5.4068	Reactive groups: 0

Topological Properties
Globularity: 0.106961	Sterimol/B1: 2.673	Sterimol/B2: 3.95644	Sterimol/B3: 4.75165
Sterimol/B4: 8.9605	Sterimol/L: 17.756

Surface and Volume Properties
Accessible surface: 660.919	Positive charged surface: 356.214	Negative charged surface: 304.704	Volume: 374.375
Hydrophobic surface: 566.699	Hydrophilic surface: 94.22

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

Parent related molecule:

MMs02700728
PUBCHEM-ZINC00538446