MMsINC Database Search


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MMsINC code: MMs00504818

Type: Neutral
Formula: C₉H₁₂N₂O₃S

SMILES:

S(=O)(=O)(N(C)c1ccccc1C(=O)N)C

InChI:

InChI=1/C9H12N2O3S/c1-11(15(2,13)14)8-6-4-3-5-7(8)9(10)12/h3-6H,1-2H3,(H2,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0262 kcal/mol

Physical Properties
Molecular Weight: 228.272 g/mol	logS: -1.55056	SlogP: 0.1813	Reactive groups: 0

Topological Properties
Globularity: 0.214112	Sterimol/B1: 2.13661	Sterimol/B2: 3.89966	Sterimol/B3: 5.56001
Sterimol/B4: 5.79283	Sterimol/L: 10.2798

Surface and Volume Properties
Accessible surface: 393.907	Positive charged surface: 236.494	Negative charged surface: 157.413	Volume: 197.125
Hydrophobic surface: 259.375	Hydrophilic surface: 134.532

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.