MMsINC Database Search


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MMsINC code: MMs00913011

Type: Neutral
Formula: C₂₂H₂₇N₃O₅S

SMILES:

S(=O)(=O)(N1CCN(C(=O)CN2CCOCC2)C1c1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C22H27N3O5S/c1-29-19-9-7-18(8-10-19)22-24(21(26)17-23-13-15-30-16-14-23)11-12-25(22)31(27,28)20-5-3-2-4-6-20/h2-10,22H,11-17H2,1H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.905 kcal/mol

Physical Properties
Molecular Weight: 445.54 g/mol	logS: -3.40224	SlogP: 1.6546	Reactive groups: 0

Topological Properties
Globularity: 0.11563	Sterimol/B1: 2.48954	Sterimol/B2: 3.68128	Sterimol/B3: 4.98707
Sterimol/B4: 11.1688	Sterimol/L: 17.0358

Surface and Volume Properties
Accessible surface: 699.253	Positive charged surface: 509.631	Negative charged surface: 189.622	Volume: 411.125
Hydrophobic surface: 613.986	Hydrophilic surface: 85.267

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00913012
CHEMDIV-ZINC03640886