MMsINC Database Search


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MMsINC code: MMs03177594

Type: Neutral
Formula: C₁₅H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1C)C(=O)NCC=C

InChI:

InChI=1/C15H20N2O4S/c1-3-6-16-15(18)13-5-4-12(2)14(11-13)22(19,20)17-7-9-21-10-8-17/h3-5,11H,1,6-10H2,2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.905 kcal/mol

Physical Properties
Molecular Weight: 324.401 g/mol	logS: -2.39275	SlogP: 0.93172	Reactive groups: 0

Topological Properties
Globularity: 0.046058	Sterimol/B1: 2.53832	Sterimol/B2: 3.31414	Sterimol/B3: 3.97143
Sterimol/B4: 6.8832	Sterimol/L: 17.6282

Surface and Volume Properties
Accessible surface: 555.339	Positive charged surface: 348.178	Negative charged surface: 207.16	Volume: 294.625
Hydrophobic surface: 385.404	Hydrophilic surface: 169.935

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.