MMsINC Database Search


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MMsINC code: MMs02913046

Type: Neutral
Formula: C₁₆H₂₀N₂O₃S₂

SMILES:

s1cccc1CC(=O)Nc1ccc(S(=O)(=O)NC(CC)C)cc1

InChI:

InChI=1/C16H20N2O3S2/c1-3-12(2)18-23(20,21)15-8-6-13(7-9-15)17-16(19)11-14-5-4-10-22-14/h4-10,12,18H,3,11H2,1-2H3,(H,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0685 kcal/mol

Physical Properties
Molecular Weight: 352.479 g/mol	logS: -3.91718	SlogP: 3.00607	Reactive groups: 0

Topological Properties
Globularity: 0.0787858	Sterimol/B1: 2.52947	Sterimol/B2: 3.31595	Sterimol/B3: 4.82615
Sterimol/B4: 6.70623	Sterimol/L: 17.7021

Surface and Volume Properties
Accessible surface: 591.09	Positive charged surface: 331.226	Negative charged surface: 259.864	Volume: 319.75
Hydrophobic surface: 439.022	Hydrophilic surface: 152.068

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.