MMsINC Database Search


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MMsINC code: MMs00522351

Type: Neutral
Formula: C₁₃H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(C(=O)N)c(OCC)cc1

InChI:

InChI=1/C13H20N2O4S/c1-4-15(5-2)20(17,18)10-7-8-12(19-6-3)11(9-10)13(14)16/h7-9H,4-6H2,1-3H3,(H2,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9537 kcal/mol

Physical Properties
Molecular Weight: 300.379 g/mol	logS: -2.58257	SlogP: 1.2147	Reactive groups: 0

Topological Properties
Globularity: 0.0903354	Sterimol/B1: 2.25149	Sterimol/B2: 4.1448	Sterimol/B3: 5.53183
Sterimol/B4: 5.74394	Sterimol/L: 14.6537

Surface and Volume Properties
Accessible surface: 518.028	Positive charged surface: 339.214	Negative charged surface: 178.814	Volume: 277.75
Hydrophobic surface: 307.599	Hydrophilic surface: 210.429

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.