MMsINC Database Search


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

MMsINC code: MMs00961454

Type: Neutral
Formula: C₂₁H₂₂N₂O₄S

SMILES:

s1c2nc3cc(OC)ccc3cc2cc1C(=O)N1CC(CCC1)C(OCC)=O

InChI:

InChI=1/C21H22N2O4S/c1-3-27-21(25)14-5-4-8-23(12-14)20(24)18-10-15-9-13-6-7-16(26-2)11-17(13)22-19(15)28-18/h6-7,9-11,14H,3-5,8,12H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.105 kcal/mol

Physical Properties
Molecular Weight: 398.483 g/mol	logS: -5.52603	SlogP: 3.8734	Reactive groups: 0

Topological Properties
Globularity: 0.0187079	Sterimol/B1: 2.04601	Sterimol/B2: 3.20885	Sterimol/B3: 3.50615
Sterimol/B4: 6.83041	Sterimol/L: 22.8434

Surface and Volume Properties
Accessible surface: 677.509	Positive charged surface: 441.959	Negative charged surface: 225.667	Volume: 366.125
Hydrophobic surface: 545.109	Hydrophilic surface: 132.4

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.