MMsINC Database Search


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MMsINC code: MMs01961976

Type: Neutral
Formula: C₁₈H₂₈N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCCCCO)c1ccc(OC)cc1

InChI:

InChI=1/C18H28N2O5S/c1-25-16-5-7-17(8-6-16)26(23,24)20-12-9-15(10-13-20)18(22)19-11-3-2-4-14-21/h5-8,15,21H,2-4,9-14H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3977 kcal/mol

Physical Properties
Molecular Weight: 384.497 g/mol	logS: -2.23302	SlogP: 1.3747	Reactive groups: 0

Topological Properties
Globularity: 0.0717249	Sterimol/B1: 2.56526	Sterimol/B2: 3.47648	Sterimol/B3: 4.82757
Sterimol/B4: 9.43003	Sterimol/L: 19.0708

Surface and Volume Properties
Accessible surface: 664.665	Positive charged surface: 489.818	Negative charged surface: 174.847	Volume: 362.125
Hydrophobic surface: 505.764	Hydrophilic surface: 158.901

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.