MMsINC Database Search


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MMsINC code: MMs00440976

Type: Neutral
Formula: C₁₅H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(=O)NC(C)C)c(cc1)C

InChI:

InChI=1/C15H22N2O4S/c1-11(2)16-15(18)14-10-13(5-4-12(14)3)22(19,20)17-6-8-21-9-7-17/h4-5,10-11H,6-9H2,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6558 kcal/mol

Physical Properties
Molecular Weight: 326.417 g/mol	logS: -2.86439	SlogP: 1.15412	Reactive groups: 0

Topological Properties
Globularity: 0.0709671	Sterimol/B1: 2.23959	Sterimol/B2: 2.37096	Sterimol/B3: 4.80827
Sterimol/B4: 8.30671	Sterimol/L: 15.0784

Surface and Volume Properties
Accessible surface: 567.126	Positive charged surface: 386.735	Negative charged surface: 180.391	Volume: 304.75
Hydrophobic surface: 434.081	Hydrophilic surface: 133.045

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.