MMsINC Database Search


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MMsINC code: MMs01270207

Type: Neutral
Formula: C₂₂H₂₇N₃O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1C)C(=O)Nc1ccc(N2CCOCC2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.465 kcal/mol

Physical Properties
Molecular Weight: 445.54 g/mol	logS: -3.93927	SlogP: 2.10482	Reactive groups: 0

Topological Properties
Globularity: 0.0203583	Sterimol/B1: 2.58142	Sterimol/B2: 3.00621	Sterimol/B3: 4.16944
Sterimol/B4: 7.54094	Sterimol/L: 21.5962

Surface and Volume Properties
Accessible surface: 696.93	Positive charged surface: 483.663	Negative charged surface: 213.267	Volume: 402
Hydrophobic surface: 567.271	Hydrophilic surface: 129.659

Pharmacophoric Properties
Hydrogen bond donors: 1	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.