MMsINC Database Search


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MMsINC code: MMs01465475

Type: Neutral
Formula: C₁₅H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)NC(CC)C

InChI:

InChI=1/C15H22N2O4S/c1-3-12(2)16-15(18)13-5-4-6-14(11-13)22(19,20)17-7-9-21-10-8-17/h4-6,11-12H,3,7-10H2,1-2H3,(H,16,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0185 kcal/mol

Physical Properties
Molecular Weight: 326.417 g/mol	logS: -2.59224	SlogP: 1.2358	Reactive groups: 0

Topological Properties
Globularity: 0.0904695	Sterimol/B1: 2.24918	Sterimol/B2: 4.03743	Sterimol/B3: 5.91567
Sterimol/B4: 6.37352	Sterimol/L: 15.8878

Surface and Volume Properties
Accessible surface: 568.796	Positive charged surface: 380.311	Negative charged surface: 188.485	Volume: 305
Hydrophobic surface: 427.92	Hydrophilic surface: 140.876

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.