MMsINC Database Search


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MMsINC code: MMs00141376

Type: Neutral
Formula: C₁₃H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCCC1C(=O)NC)c1ccc(OC)cc1

InChI:

InChI=1/C13H18N2O4S/c1-14-13(16)12-4-3-9-15(12)20(17,18)11-7-5-10(19-2)6-8-11/h5-8,12H,3-4,9H2,1-2H3,(H,14,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6839 kcal/mol

Physical Properties
Molecular Weight: 298.363 g/mol	logS: -2.07377	SlogP: 0.5943	Reactive groups: 0

Topological Properties
Globularity: 0.0955593	Sterimol/B1: 2.25407	Sterimol/B2: 3.45063	Sterimol/B3: 4.33146
Sterimol/B4: 7.99904	Sterimol/L: 14.9704

Surface and Volume Properties
Accessible surface: 509.454	Positive charged surface: 369.061	Negative charged surface: 140.393	Volume: 270.5
Hydrophobic surface: 420.1	Hydrophilic surface: 89.354

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.