MMsINC Database Search


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MMsINC code: MMs00069536

Type: Neutral
Formula: C₁₅H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)C(CC)C)cc1

InChI:

InChI=1/C15H22N2O4S/c1-3-12(2)15(18)16-13-4-6-14(7-5-13)22(19,20)17-8-10-21-11-9-17/h4-7,12H,3,8-11H2,1-2H3,(H,16,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5584 kcal/mol

Physical Properties
Molecular Weight: 326.417 g/mol	logS: -2.71813	SlogP: 1.6921	Reactive groups: 0

Topological Properties
Globularity: 0.0504889	Sterimol/B1: 3.40919	Sterimol/B2: 3.81398	Sterimol/B3: 3.83005
Sterimol/B4: 4.67952	Sterimol/L: 17.5036

Surface and Volume Properties
Accessible surface: 566.346	Positive charged surface: 384.464	Negative charged surface: 181.882	Volume: 300.25
Hydrophobic surface: 425.941	Hydrophilic surface: 140.405

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.