MMsINC Database Search


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

MMsINC code: MMs00899435

Type: Neutral
Formula: C₂₀H₂₅NO₃S

SMILES:

S(=O)(=O)(Cc1ccc(cc1)C)CCC(=O)NCc1ccc(cc1)CC

InChI:

InChI=1/C20H25NO3S/c1-3-17-8-10-18(11-9-17)14-21-20(22)12-13-25(23,24)15-19-6-4-16(2)5-7-19/h4-11H,3,12-15H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1833 kcal/mol

Physical Properties
Molecular Weight: 359.49 g/mol	logS: -4.75506	SlogP: 3.71149	Reactive groups: 0

Topological Properties
Globularity: 0.0326338	Sterimol/B1: 3.03776	Sterimol/B2: 3.61748	Sterimol/B3: 3.62432
Sterimol/B4: 4.8741	Sterimol/L: 23.4775

Surface and Volume Properties
Accessible surface: 673.785	Positive charged surface: 417.969	Negative charged surface: 255.816	Volume: 353.375
Hydrophobic surface: 548.013	Hydrophilic surface: 125.772

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.