MMsINC Database Search


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MMsINC code: MMs00168021

Type: Neutral
Formula: C₁₈H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NCCC(C)C)c1ccc(OC)cc1

InChI:

InChI=1/C18H28N2O4S/c1-14(2)10-11-19-18(21)15-5-4-12-20(13-15)25(22,23)17-8-6-16(24-3)7-9-17/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,19,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7742 kcal/mol

Physical Properties
Molecular Weight: 368.498 g/mol	logS: -3.38967	SlogP: 2.2582	Reactive groups: 0

Topological Properties
Globularity: 0.0435852	Sterimol/B1: 2.35163	Sterimol/B2: 2.79084	Sterimol/B3: 5.73528
Sterimol/B4: 6.76372	Sterimol/L: 20.7895

Surface and Volume Properties
Accessible surface: 651.278	Positive charged surface: 455.456	Negative charged surface: 195.822	Volume: 354.375
Hydrophobic surface: 508.825	Hydrophilic surface: 142.453

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.