MMsINC Database Search


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MMsINC code: MMs02667560

Type: Neutral
Formula: C₁₁H₁₆N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)N)c1cc(ccc1OC)C)C

InChI:

InChI=1/C11H16N2O4S/c1-8-4-5-10(17-2)9(6-8)13(7-11(12)14)18(3,15)16/h4-6H,7H2,1-3H3,(H2,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8265 kcal/mol

Physical Properties
Molecular Weight: 272.325 g/mol	logS: -2.1013	SlogP: 0.25492	Reactive groups: 0

Topological Properties
Globularity: 0.330066	Sterimol/B1: 3.04228	Sterimol/B2: 3.7826	Sterimol/B3: 5.41203
Sterimol/B4: 6.56347	Sterimol/L: 11.5898

Surface and Volume Properties
Accessible surface: 465.223	Positive charged surface: 309.435	Negative charged surface: 155.789	Volume: 240.25
Hydrophobic surface: 322.559	Hydrophilic surface: 142.664

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.