MMsINC Database Search


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MMsINC code: MMs00444677

Type: Neutral
Formula: C₁₆H₂₀N₂O₃S₂

SMILES:

s1cc(S(=O)(=O)N(Cc2ccccc2)C)cc1C(=O)NCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5757 kcal/mol

Physical Properties
Molecular Weight: 352.479 g/mol	logS: -3.54812	SlogP: 2.975	Reactive groups: 0

Topological Properties
Globularity: 0.0827703	Sterimol/B1: 3.45462	Sterimol/B2: 4.07521	Sterimol/B3: 5.01027
Sterimol/B4: 5.42951	Sterimol/L: 16.1737

Surface and Volume Properties
Accessible surface: 556.333	Positive charged surface: 324.324	Negative charged surface: 232.009	Volume: 320.625
Hydrophobic surface: 431.62	Hydrophilic surface: 124.713

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.