MMsINC Database Search


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MMsINC code: MMs00352722

Type: Neutral
Formula: C₁₈H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NC1CCCC1)c1ccc(OC)cc1

InChI:

InChI=1/C18H26N2O4S/c1-24-16-8-10-17(11-9-16)25(22,23)20-12-4-5-14(13-20)18(21)19-15-6-2-3-7-15/h8-11,14-15H,2-7,12-13H2,1H3,(H,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2842 kcal/mol

Physical Properties
Molecular Weight: 366.482 g/mol	logS: -2.78617	SlogP: 2.1547	Reactive groups: 0

Topological Properties
Globularity: 0.0616204	Sterimol/B1: 2.47163	Sterimol/B2: 3.14786	Sterimol/B3: 5.89324
Sterimol/B4: 6.21567	Sterimol/L: 19.2377

Surface and Volume Properties
Accessible surface: 624.028	Positive charged surface: 437.531	Negative charged surface: 186.497	Volume: 344.5
Hydrophobic surface: 527.755	Hydrophilic surface: 96.273

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.