MMsINC Database Search


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MMsINC code: MMs02687900

Type: Neutral
Formula: C₉H₁₂N₂O₃S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.7435 kcal/mol

Physical Properties
Molecular Weight: 228.272 g/mol	logS: -1.97534	SlogP: -0.24138	Reactive groups: 0

Topological Properties
Globularity: 0.108215	Sterimol/B1: 2.64437	Sterimol/B2: 2.64443	Sterimol/B3: 4.46444
Sterimol/B4: 6.05272	Sterimol/L: 13.0389

Surface and Volume Properties
Accessible surface: 424.472	Positive charged surface: 235.304	Negative charged surface: 189.168	Volume: 198.875
Hydrophobic surface: 228.557	Hydrophilic surface: 195.915

Pharmacophoric Properties
Hydrogen bond donors: 2	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.