MMsINC Database Search


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MMsINC code: MMs01524052

Type: Neutral
Formula: C₁₄H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)NCC=C

InChI:

InChI=1/C14H18N2O4S/c1-2-6-15-14(17)12-4-3-5-13(11-12)21(18,19)16-7-9-20-10-8-16/h2-5,11H,1,6-10H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6051 kcal/mol

Physical Properties
Molecular Weight: 310.374 g/mol	logS: -2.23228	SlogP: 0.6233	Reactive groups: 0

Topological Properties
Globularity: 0.0464563	Sterimol/B1: 3.13633	Sterimol/B2: 4.08806	Sterimol/B3: 4.2107
Sterimol/B4: 5.58936	Sterimol/L: 17.1905

Surface and Volume Properties
Accessible surface: 544.753	Positive charged surface: 345.064	Negative charged surface: 199.689	Volume: 281
Hydrophobic surface: 372.391	Hydrophilic surface: 172.362

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.