MMsINC Database Search


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MMsINC code: MMs00229211

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S₂

SMILES:

s1cccc1CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0035 kcal/mol

Physical Properties
Molecular Weight: 364.49 g/mol	logS: -3.89072	SlogP: 3.10387	Reactive groups: 0

Topological Properties
Globularity: 0.0428358	Sterimol/B1: 3.28131	Sterimol/B2: 3.37606	Sterimol/B3: 4.41097
Sterimol/B4: 5.57898	Sterimol/L: 18.5486

Surface and Volume Properties
Accessible surface: 601.933	Positive charged surface: 356.091	Negative charged surface: 245.842	Volume: 324.875
Hydrophobic surface: 509.36	Hydrophilic surface: 92.573

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.