MMsINC Database Search


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MMsINC code: MMs00139922

Type: Neutral
Formula: C₁₃H₁₆N₂O₄S

SMILES:

S1(=O)(=O)N(CC(=O)NC(CC)C)C(=O)c2c1cccc2

InChI:

InChI=1/C13H16N2O4S/c1-3-9(2)14-12(16)8-15-13(17)10-6-4-5-7-11(10)20(15,18)19/h4-7,9H,3,8H2,1-2H3,(H,14,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8978 kcal/mol

Physical Properties
Molecular Weight: 296.347 g/mol	logS: -2.85523	SlogP: 0.7458	Reactive groups: 0

Topological Properties
Globularity: 0.0599714	Sterimol/B1: 2.57313	Sterimol/B2: 2.79315	Sterimol/B3: 4.12067
Sterimol/B4: 5.61615	Sterimol/L: 15.3912

Surface and Volume Properties
Accessible surface: 513.144	Positive charged surface: 291.173	Negative charged surface: 221.971	Volume: 260.625
Hydrophobic surface: 338.317	Hydrophilic surface: 174.827

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.