MMsINC Database Search


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MMsINC code: MMs00279868

Type: Neutral
Formula: C₁₇H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCOC)c1cc(C)c(OC)cc1

InChI:

InChI=1/C17H26N2O5S/c1-13-12-15(4-5-16(13)24-3)25(21,22)19-9-6-14(7-10-19)17(20)18-8-11-23-2/h4-5,12,14H,6-11H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9065 kcal/mol

Physical Properties
Molecular Weight: 370.47 g/mol	logS: -2.13336	SlogP: 1.16692	Reactive groups: 0

Topological Properties
Globularity: 0.0595182	Sterimol/B1: 2.05474	Sterimol/B2: 3.73235	Sterimol/B3: 5.03311
Sterimol/B4: 7.23836	Sterimol/L: 19.607

Surface and Volume Properties
Accessible surface: 649.647	Positive charged surface: 493.431	Negative charged surface: 156.216	Volume: 348
Hydrophobic surface: 547.189	Hydrophilic surface: 102.458

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.