MMsINC Database Search


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MMsINC code: MMs01649430

Type: Neutral
Formula: C₂₀H₂₃N₃O₅S

SMILES:

S(=O)(=O)(Nc1ccccc1)c1ccc(cc1)C(=O)N1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C20H23N3O5S/c1-2-28-20(25)23-14-12-22(13-15-23)19(24)16-8-10-18(11-9-16)29(26,27)21-17-6-4-3-5-7-17/h3-11,21H,2,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1432 kcal/mol

Physical Properties
Molecular Weight: 417.486 g/mol	logS: -3.70631	SlogP: 2.4017	Reactive groups: 0

Topological Properties
Globularity: 0.0475643	Sterimol/B1: 3.04684	Sterimol/B2: 3.86838	Sterimol/B3: 4.05534
Sterimol/B4: 7.46326	Sterimol/L: 19.2863

Surface and Volume Properties
Accessible surface: 684.226	Positive charged surface: 436.506	Negative charged surface: 247.72	Volume: 376.875
Hydrophobic surface: 511.681	Hydrophilic surface: 172.545

Pharmacophoric Properties
Hydrogen bond donors: 1	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.