MMsINC Database Search


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MMsINC code: MMs00057204

Type: Neutral
Formula: C₉H₁₂N₂O₃S

SMILES:

S(=O)(=O)(C/C(=N\O)/N)c1ccc(cc1)C

InChI:

InChI=1/C9H12N2O3S/c1-7-2-4-8(5-3-7)15(13,14)6-9(10)11-12/h2-5,12H,6H2,1H3,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7741 kcal/mol

Physical Properties
Molecular Weight: 228.272 g/mol	logS: -2.09327	SlogP: 0.51512	Reactive groups: 0

Topological Properties
Globularity: 0.0910857	Sterimol/B1: 3.34764	Sterimol/B2: 3.61317	Sterimol/B3: 3.62739
Sterimol/B4: 3.83897	Sterimol/L: 13.9439

Surface and Volume Properties
Accessible surface: 427.203	Positive charged surface: 245.995	Negative charged surface: 181.208	Volume: 200.75
Hydrophobic surface: 242.287	Hydrophilic surface: 184.916

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.