MMsINC Database Search


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MMsINC code: MMs01311228

Type: Neutral
Formula: C₁₈H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)\C=C\C(=O)NC1CCCC1

InChI:

InChI=1/C18H24N2O4S/c21-18(19-16-3-1-2-4-16)10-7-15-5-8-17(9-6-15)25(22,23)20-11-13-24-14-12-20/h5-10,16H,1-4,11-14H2,(H,19,21)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7291 kcal/mol

Physical Properties
Molecular Weight: 364.466 g/mol	logS: -3.19779	SlogP: 1.7795	Reactive groups: 0

Topological Properties
Globularity: 0.0346913	Sterimol/B1: 2.4422	Sterimol/B2: 3.66386	Sterimol/B3: 4.2198
Sterimol/B4: 6.83595	Sterimol/L: 19.5596

Surface and Volume Properties
Accessible surface: 633.358	Positive charged surface: 424.3	Negative charged surface: 209.058	Volume: 341
Hydrophobic surface: 524.154	Hydrophilic surface: 109.204

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.