MMsINC Database Search


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MMsINC code: MMs00457894

Type: Neutral
Formula: C₁₂H₂₀N₂O₂S

SMILES:

S(=O)(=O)(NC)C(N(CC)CC)c1ccccc1

InChI:

InChI=1/C12H20N2O2S/c1-4-14(5-2)12(17(15,16)13-3)11-9-7-6-8-10-11/h6-10,12-13H,4-5H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.437 kcal/mol

Physical Properties
Molecular Weight: 256.37 g/mol	logS: -1.59994	SlogP: 1.6717	Reactive groups: 0

Topological Properties
Globularity: 0.309541	Sterimol/B1: 2.47105	Sterimol/B2: 2.89382	Sterimol/B3: 4.93722
Sterimol/B4: 7.21323	Sterimol/L: 12.1131

Surface and Volume Properties
Accessible surface: 440.573	Positive charged surface: 288.726	Negative charged surface: 151.846	Volume: 246.5
Hydrophobic surface: 332.216	Hydrophilic surface: 108.357

Pharmacophoric Properties
Hydrogen bond donors: 1	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.