MMsINC Database Search


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MMsINC code: MMs00504142

Type: Neutral
Formula: C₁₂H₁₆N₂O₃S₂

SMILES:

S1CCN(S(=O)(=O)c2ccc(NC(=O)C)cc2)CC1

InChI:

InChI=1/C12H16N2O3S2/c1-10(15)13-11-2-4-12(5-3-11)19(16,17)14-6-8-18-9-7-14/h2-5H,6-9H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.94 kcal/mol

Physical Properties
Molecular Weight: 300.403 g/mol	logS: -2.64861	SlogP: 1.3825	Reactive groups: 0

Topological Properties
Globularity: 0.0539199	Sterimol/B1: 2.98007	Sterimol/B2: 3.77284	Sterimol/B3: 4.22045
Sterimol/B4: 4.2943	Sterimol/L: 15.9244

Surface and Volume Properties
Accessible surface: 499.308	Positive charged surface: 305.455	Negative charged surface: 193.853	Volume: 260.125
Hydrophobic surface: 352.454	Hydrophilic surface: 146.854

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.