MMsINC Database Search


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MMsINC code: MMs02746934

Type: Neutral
Formula: C₉H₁₂N₂O₃S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4443 kcal/mol

Physical Properties
Molecular Weight: 228.272 g/mol	logS: -1.577	SlogP: -0.0621	Reactive groups: 0

Topological Properties
Globularity: 0.284964	Sterimol/B1: 2.42951	Sterimol/B2: 3.47797	Sterimol/B3: 3.92292
Sterimol/B4: 7.63484	Sterimol/L: 10.7667

Surface and Volume Properties
Accessible surface: 406.483	Positive charged surface: 232.41	Negative charged surface: 174.073	Volume: 196.375
Hydrophobic surface: 253.818	Hydrophilic surface: 152.665

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.