MMsINC Database Search


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MMsINC code: MMs01683703

Type: Neutral
Formula: C₁₈H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)N1C(CCCC1C)C)C)c1cc2OCCOc2cc1

InChI:

InChI=1/C18H26N2O5S/c1-13-5-4-6-14(2)20(13)18(21)12-19(3)26(22,23)15-7-8-16-17(11-15)25-10-9-24-16/h7-8,11,13-14H,4-6,9-10,12H2,1-3H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1118 kcal/mol

Physical Properties
Molecular Weight: 382.481 g/mol	logS: -3.02319	SlogP: 1.8678	Reactive groups: 0

Topological Properties
Globularity: 0.157744	Sterimol/B1: 2.27305	Sterimol/B2: 3.70698	Sterimol/B3: 5.6312
Sterimol/B4: 7.75559	Sterimol/L: 13.9485

Surface and Volume Properties
Accessible surface: 574.802	Positive charged surface: 415.971	Negative charged surface: 158.831	Volume: 349.5
Hydrophobic surface: 462.87	Hydrophilic surface: 111.932

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.