MMsINC Database Search


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

MMsINC code: MMs01491579

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

S(C(C(=O)c1ccc(cc1)C)C)C1=Nc2c(cccc2)C(=O)N1C(C)C

InChI:

InChI=1/C21H22N2O2S/c1-13(2)23-20(25)17-7-5-6-8-18(17)22-21(23)26-15(4)19(24)16-11-9-14(3)10-12-16/h5-13,15H,1-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6018 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -6.6881	SlogP: 4.85132	Reactive groups: 0

Topological Properties
Globularity: 0.0537977	Sterimol/B1: 3.12491	Sterimol/B2: 4.89189	Sterimol/B3: 5.84613
Sterimol/B4: 6.01056	Sterimol/L: 16.553

Surface and Volume Properties
Accessible surface: 627.297	Positive charged surface: 356.329	Negative charged surface: 270.968	Volume: 357
Hydrophobic surface: 498.339	Hydrophilic surface: 128.958

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.