MMsINC Database Search


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MMsINC code: MMs00123969

Type: Neutral
Formula: C₉H₁₄N₂O₂S

SMILES:

S(=O)(=O)(NC(C)C)c1ccc(N)cc1

InChI:

InChI=1/C9H14N2O2S/c1-7(2)11-14(12,13)9-5-3-8(10)4-6-9/h3-7,11H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.6756 kcal/mol

Physical Properties
Molecular Weight: 214.289 g/mol	logS: -1.59816	SlogP: 0.9555	Reactive groups: 0

Topological Properties
Globularity: 0.166339	Sterimol/B1: 2.79175	Sterimol/B2: 3.35686	Sterimol/B3: 4.34661
Sterimol/B4: 5.39149	Sterimol/L: 12.1756

Surface and Volume Properties
Accessible surface: 408.134	Positive charged surface: 244.826	Negative charged surface: 163.308	Volume: 196.875
Hydrophobic surface: 228.917	Hydrophilic surface: 179.217

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.