MMsINC Database Search


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MMsINC code: MMs00842864

Type: Neutral
Formula: C₁₅H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NCc1ccccc1OC)C

InChI:

InChI=1/C15H22N2O4S/c1-21-14-8-4-3-6-12(14)10-16-15(18)13-7-5-9-17(11-13)22(2,19)20/h3-4,6,8,13H,5,7,9-11H2,1-2H3,(H,16,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.005 kcal/mol

Physical Properties
Molecular Weight: 326.417 g/mol	logS: -1.77429	SlogP: 1.2494	Reactive groups: 0

Topological Properties
Globularity: 0.0857448	Sterimol/B1: 2.3401	Sterimol/B2: 3.73796	Sterimol/B3: 3.82445
Sterimol/B4: 7.16598	Sterimol/L: 16.0416

Surface and Volume Properties
Accessible surface: 568.237	Positive charged surface: 379.477	Negative charged surface: 188.76	Volume: 303
Hydrophobic surface: 457.244	Hydrophilic surface: 110.993

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.