MMsINC Database Search


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MMsINC code: MMs01523573

Type: Neutral
Formula: C₂₂H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)Cc1c2c(oc1)cc(OC)cc2)c1ccc(cc1)C

InChI:

InChI=1/C22H24N2O5S/c1-16-3-6-19(7-4-16)30(26,27)24-11-9-23(10-12-24)22(25)13-17-15-29-21-14-18(28-2)5-8-20(17)21/h3-8,14-15H,9-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4401 kcal/mol

Physical Properties
Molecular Weight: 428.509 g/mol	logS: -5.31286	SlogP: 2.82539	Reactive groups: 0

Topological Properties
Globularity: 0.0441274	Sterimol/B1: 3.25183	Sterimol/B2: 3.27142	Sterimol/B3: 4.17771
Sterimol/B4: 6.44777	Sterimol/L: 22.5985

Surface and Volume Properties
Accessible surface: 695.619	Positive charged surface: 440.043	Negative charged surface: 252.282	Volume: 390.125
Hydrophobic surface: 594.809	Hydrophilic surface: 100.81

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

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Ions/Tautomers related molecules: no related molecules available.