MMsINC Database Search


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

MMsINC code: MMs01506872

Type: Neutral
Formula: C₂₃H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1oc2c(c1)cccc2)c1c(C)c(cc(C)c1C)C

InChI:

InChI=1/C23H26N2O4S/c1-15-13-16(2)18(4)22(17(15)3)30(27,28)25-11-9-24(10-12-25)23(26)21-14-19-7-5-6-8-20(19)29-21/h5-8,13-14H,9-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.109 kcal/mol

Physical Properties
Molecular Weight: 426.537 g/mol	logS: -6.14879	SlogP: 3.81318	Reactive groups: 0

Topological Properties
Globularity: 0.0772192	Sterimol/B1: 2.00069	Sterimol/B2: 3.44476	Sterimol/B3: 5.06948
Sterimol/B4: 8.65304	Sterimol/L: 18.4327

Surface and Volume Properties
Accessible surface: 662.716	Positive charged surface: 399.415	Negative charged surface: 257.268	Volume: 394
Hydrophobic surface: 585.958	Hydrophilic surface: 76.758

Pharmacophoric Properties
Hydrogen bond donors: 0	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.