MMsINC Database Search


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MMsINC code: MMs00011214

Type: Neutral
Formula: C₁₃H₂₀N₂O₄S

SMILES:

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

InChI:

InChI=1/C13H20N2O4S/c1-10-5-7-11(8-6-10)20(18,19)15-9-3-2-4-12(14)13(16)17/h5-8,12,15H,2-4,9,14H2,1H3,(H,16,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5568 kcal/mol

Physical Properties
Molecular Weight: 300.379 g/mol	logS: -1.98929	SlogP: 0.85552	Reactive groups: 0

Topological Properties
Globularity: 0.0548717	Sterimol/B1: 2.34649	Sterimol/B2: 3.15444	Sterimol/B3: 3.87111
Sterimol/B4: 7.67188	Sterimol/L: 17.3146

Surface and Volume Properties
Accessible surface: 556.625	Positive charged surface: 342.092	Negative charged surface: 214.533	Volume: 277.5
Hydrophobic surface: 330.643	Hydrophilic surface: 225.982

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.