MMsINC Database Search


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MMsINC code: MMs01613296

Type: Neutral
Formula: C₁₈H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)NC(CCC(C)C)C

InChI:

InChI=1/C18H28N2O4S/c1-14(2)7-8-15(3)19-18(21)16-5-4-6-17(13-16)25(22,23)20-9-11-24-12-10-20/h4-6,13-15H,7-12H2,1-3H3,(H,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5532 kcal/mol

Physical Properties
Molecular Weight: 368.498 g/mol	logS: -4.1379	SlogP: 2.262	Reactive groups: 0

Topological Properties
Globularity: 0.107239	Sterimol/B1: 2.07652	Sterimol/B2: 3.96934	Sterimol/B3: 5.86639
Sterimol/B4: 8.18455	Sterimol/L: 16.9516

Surface and Volume Properties
Accessible surface: 646.196	Positive charged surface: 439.649	Negative charged surface: 206.547	Volume: 355.75
Hydrophobic surface: 486.282	Hydrophilic surface: 159.914

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.