MMsINC Database Search


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MMsINC code: MMs01270141

Type: Neutral
Formula: C₁₃H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N(CCCOC)CC(=O)N)c1ccc(cc1)C

InChI:

InChI=1/C13H20N2O4S/c1-11-4-6-12(7-5-11)20(17,18)15(10-13(14)16)8-3-9-19-2/h4-7H,3,8-10H2,1-2H3,(H2,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5616 kcal/mol

Physical Properties
Molecular Weight: 300.379 g/mol	logS: -2.39533	SlogP: 0.50752	Reactive groups: 0

Topological Properties
Globularity: 0.0867281	Sterimol/B1: 2.38919	Sterimol/B2: 2.8694	Sterimol/B3: 5.34512
Sterimol/B4: 7.50643	Sterimol/L: 16.2266

Surface and Volume Properties
Accessible surface: 536.605	Positive charged surface: 371.679	Negative charged surface: 164.926	Volume: 277.5
Hydrophobic surface: 384.383	Hydrophilic surface: 152.222

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.