MMsINC Database Search


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MMsINC code: MMs01328568

Type: Neutral
Formula: C₂₁H₂₅N₃O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)Nc1ccccc1N1CCOCC1

InChI:

InChI=1/C21H25N3O5S/c25-21(22-19-3-1-2-4-20(19)23-9-13-28-14-10-23)17-5-7-18(8-6-17)30(26,27)24-11-15-29-16-12-24/h1-8H,9-16H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.265 kcal/mol

Physical Properties
Molecular Weight: 431.513 g/mol	logS: -3.7788	SlogP: 1.7964	Reactive groups: 0

Topological Properties
Globularity: 0.0532817	Sterimol/B1: 2.52255	Sterimol/B2: 3.48047	Sterimol/B3: 4.53399
Sterimol/B4: 8.56288	Sterimol/L: 18.0164

Surface and Volume Properties
Accessible surface: 676.5	Positive charged surface: 468.024	Negative charged surface: 208.476	Volume: 390.375
Hydrophobic surface: 558.671	Hydrophilic surface: 117.829

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.