MMsINC Database Search


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MMsINC code: MMs01629867

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S₂

SMILES:

s1cc(cc1)CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1

InChI:

InChI=1/C17H20N2O3S2/c20-17(12-14-8-11-23-13-14)18-15-4-6-16(7-5-15)24(21,22)19-9-2-1-3-10-19/h4-8,11,13H,1-3,9-10,12H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3227 kcal/mol

Physical Properties
Molecular Weight: 364.49 g/mol	logS: -3.7378	SlogP: 3.10387	Reactive groups: 0

Topological Properties
Globularity: 0.048243	Sterimol/B1: 3.76655	Sterimol/B2: 4.00038	Sterimol/B3: 4.26371
Sterimol/B4: 4.83867	Sterimol/L: 18.5792

Surface and Volume Properties
Accessible surface: 602.679	Positive charged surface: 348.658	Negative charged surface: 254.021	Volume: 327.375
Hydrophobic surface: 512.808	Hydrophilic surface: 89.871

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.