MMsINC Database Search


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

MMsINC code: MMs02056870

Type: Neutral
Formula: C₂₂H₂₅NO₄S

SMILES:

S(=O)(=O)(N1CCC2(Oc3c(cccc3)C(=O)C2)CC1)c1c(cc(cc1C)C)C

InChI:

InChI=1/C22H25NO4S/c1-15-12-16(2)21(17(3)13-15)28(25,26)23-10-8-22(9-11-23)14-19(24)18-6-4-5-7-20(18)27-22/h4-7,12-13H,8-11,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1796 kcal/mol

Physical Properties
Molecular Weight: 399.511 g/mol	logS: -4.82607	SlogP: 3.80056	Reactive groups: 0

Topological Properties
Globularity: 0.136927	Sterimol/B1: 2.94363	Sterimol/B2: 3.37284	Sterimol/B3: 5.69368
Sterimol/B4: 6.86299	Sterimol/L: 16.1073

Surface and Volume Properties
Accessible surface: 612.387	Positive charged surface: 361.843	Negative charged surface: 250.544	Volume: 371.5
Hydrophobic surface: 532.802	Hydrophilic surface: 79.585

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