MMsINC Database Search


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MMsINC code: MMs01465477

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9472 kcal/mol

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

Topological Properties
Globularity: 0.0563579	Sterimol/B1: 3.29075	Sterimol/B2: 4.23846	Sterimol/B3: 4.52751
Sterimol/B4: 5.41364	Sterimol/L: 16.4065

Surface and Volume Properties
Accessible surface: 566.649	Positive charged surface: 377.082	Negative charged surface: 189.568	Volume: 300.625
Hydrophobic surface: 424.998	Hydrophilic surface: 141.651

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.