MMsINC Database Search


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MMsINC code: MMs01380706

Type: Neutral
Formula: C₂₂H₂₃N₃O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1c(noc1C)-c1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C22H23N3O5S/c1-16-20(21(23-30-16)17-6-4-3-5-7-17)22(26)24-12-14-25(15-13-24)31(27,28)19-10-8-18(29-2)9-11-19/h3-11H,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.213 kcal/mol

Physical Properties
Molecular Weight: 441.508 g/mol	logS: -4.68706	SlogP: 2.80532	Reactive groups: 0

Topological Properties
Globularity: 0.0849574	Sterimol/B1: 2.22762	Sterimol/B2: 3.48568	Sterimol/B3: 4.90697
Sterimol/B4: 8.35221	Sterimol/L: 19.7697

Surface and Volume Properties
Accessible surface: 692.181	Positive charged surface: 406.138	Negative charged surface: 286.043	Volume: 399.125
Hydrophobic surface: 581.131	Hydrophilic surface: 111.05

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.