MMsINC Database Search


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MMsINC code: MMs00834326

Type: Neutral
Formula: C₉H₁₄N₂O₂S

SMILES:

S(=O)(=O)(C(C)(C)C)c1ccc(nc1)N

InChI:

InChI=1/C9H14N2O2S/c1-9(2,3)14(12,13)7-4-5-8(10)11-6-7/h4-6H,1-3H3,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6105 kcal/mol

Physical Properties
Molecular Weight: 214.289 g/mol	logS: -1.2812	SlogP: 1.236	Reactive groups: 0

Topological Properties
Globularity: 0.141531	Sterimol/B1: 2.41149	Sterimol/B2: 2.42295	Sterimol/B3: 4.83606
Sterimol/B4: 4.88502	Sterimol/L: 12.0609

Surface and Volume Properties
Accessible surface: 393.732	Positive charged surface: 238.741	Negative charged surface: 154.991	Volume: 196.25
Hydrophobic surface: 198.117	Hydrophilic surface: 195.615

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.