MMsINC Database Search


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MMsINC code: MMs01423207

Type: Neutral
Formula: C₁₉H₂₁N₃O₅S₂

SMILES:

S(=O)(=O)(N1CCN(S(=O)(=O)c2ccc(OCC)cc2)CC1)c1cc(ccc1)C#N

InChI:

InChI=1/C19H21N3O5S2/c1-2-27-17-6-8-18(9-7-17)28(23,24)21-10-12-22(13-11-21)29(25,26)19-5-3-4-16(14-19)15-20/h3-9,14H,2,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5514 kcal/mol

Physical Properties
Molecular Weight: 435.525 g/mol	logS: -3.8837	SlogP: 1.65218	Reactive groups: 0

Topological Properties
Globularity: 0.0445949	Sterimol/B1: 3.11686	Sterimol/B2: 4.60321	Sterimol/B3: 4.80453
Sterimol/B4: 5.6959	Sterimol/L: 20.809

Surface and Volume Properties
Accessible surface: 679.287	Positive charged surface: 385.221	Negative charged surface: 294.066	Volume: 374.875
Hydrophobic surface: 463.186	Hydrophilic surface: 216.101

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.