MMsINC Database Search


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MMsINC code: MMs01331249

Type: Neutral
Formula: C₁₄H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(CC(C)=C)CC)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C14H20N2O3S/c1-5-16(10-11(2)3)20(18,19)14-8-6-13(7-9-14)15-12(4)17/h6-9H,2,5,10H2,1,3-4H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1629 kcal/mol

Physical Properties
Molecular Weight: 296.391 g/mol	logS: -2.34828	SlogP: 2.2317	Reactive groups: 0

Topological Properties
Globularity: 0.0686163	Sterimol/B1: 2.46469	Sterimol/B2: 2.52844	Sterimol/B3: 5.1768
Sterimol/B4: 6.81414	Sterimol/L: 16.3697

Surface and Volume Properties
Accessible surface: 522.09	Positive charged surface: 304.933	Negative charged surface: 217.157	Volume: 284.875
Hydrophobic surface: 363.108	Hydrophilic surface: 158.982

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.