MMsINC Database Search


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MMsINC code: MMs02620140

Type: Neutral
Formula: C₁₂H₁₄N₂O₄S

SMILES:

S(=O)(=O)(N1CC(=O)C1C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C12H14N2O4S/c1-8-12(16)7-14(8)19(17,18)11-5-3-10(4-6-11)13-9(2)15/h3-6,8H,7H2,1-2H3,(H,13,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.718 kcal/mol

Physical Properties
Molecular Weight: 282.32 g/mol	logS: -2.31529	SlogP: 0.6069	Reactive groups: 0

Topological Properties
Globularity: 0.0662106	Sterimol/B1: 2.49636	Sterimol/B2: 3.16779	Sterimol/B3: 4.05814
Sterimol/B4: 5.51074	Sterimol/L: 15.5341

Surface and Volume Properties
Accessible surface: 489.459	Positive charged surface: 225.548	Negative charged surface: 211.462	Volume: 246.125
Hydrophobic surface: 302.489	Hydrophilic surface: 186.97

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.