MMsINC Database Search


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MMsINC code: MMs00342076

Type: Neutral
Formula: C₁₈H₂₈N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NC(COC)C)c1ccc(OCC)cc1

InChI:

InChI=1/C18H28N2O5S/c1-4-25-16-5-7-17(8-6-16)26(22,23)20-11-9-15(10-12-20)18(21)19-14(2)13-24-3/h5-8,14-15H,4,9-13H2,1-3H3,(H,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8039 kcal/mol

Physical Properties
Molecular Weight: 384.497 g/mol	logS: -2.62731	SlogP: 1.6371	Reactive groups: 0

Topological Properties
Globularity: 0.123949	Sterimol/B1: 2.21981	Sterimol/B2: 4.10806	Sterimol/B3: 4.45527
Sterimol/B4: 9.53451	Sterimol/L: 17.3955

Surface and Volume Properties
Accessible surface: 666.767	Positive charged surface: 483.179	Negative charged surface: 183.588	Volume: 364.75
Hydrophobic surface: 528.404	Hydrophilic surface: 138.363

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.