MMsINC Database Search


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

MMsINC code: MMs01236437

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

S(CC(=O)Nc1c(cccc1C)C)c1nc2c(ccc(OC)c2)c(c1)C

InChI:

InChI=1/C21H22N2O2S/c1-13-6-5-7-14(2)21(13)23-19(24)12-26-20-10-15(3)17-9-8-16(25-4)11-18(17)22-20/h5-11H,12H2,1-4H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.119 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -6.14775	SlogP: 4.89946	Reactive groups: 0

Topological Properties
Globularity: 0.0407939	Sterimol/B1: 2.37977	Sterimol/B2: 4.22817	Sterimol/B3: 5.60653
Sterimol/B4: 7.36021	Sterimol/L: 18.421

Surface and Volume Properties
Accessible surface: 644.855	Positive charged surface: 404.077	Negative charged surface: 236.137	Volume: 358.125
Hydrophobic surface: 555.584	Hydrophilic surface: 89.271

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.