MMsINC Database Search


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MMsINC code: MMs00343207

Type: Neutral
Formula: C₁₉H₃₀N₂O₅S

SMILES:

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

InChI:

InChI=1/C19H30N2O5S/c1-15(2)26-14-4-11-20-19(22)16-9-12-21(13-10-16)27(23,24)18-7-5-17(25-3)6-8-18/h5-8,15-16H,4,9-14H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0548 kcal/mol

Physical Properties
Molecular Weight: 398.524 g/mol	logS: -2.82908	SlogP: 2.0272	Reactive groups: 0

Topological Properties
Globularity: 0.0661994	Sterimol/B1: 3.2421	Sterimol/B2: 4.98184	Sterimol/B3: 5.54796
Sterimol/B4: 6.5704	Sterimol/L: 18.9681

Surface and Volume Properties
Accessible surface: 699.968	Positive charged surface: 503.72	Negative charged surface: 196.248	Volume: 381.375
Hydrophobic surface: 545.311	Hydrophilic surface: 154.657

Pharmacophoric Properties
Hydrogen bond donors: 1	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.