MMsINC Database Search


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MMsINC code: MMs00895984

Type: Neutral
Formula: C₁₆H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NCc1ccc(OC)cc1OC)C

InChI:

InChI=1/C16H24N2O5S/c1-22-14-7-6-12(15(9-14)23-2)10-17-16(19)13-5-4-8-18(11-13)24(3,20)21/h6-7,9,13H,4-5,8,10-11H2,1-3H3,(H,17,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4174 kcal/mol

Physical Properties
Molecular Weight: 356.443 g/mol	logS: -1.82467	SlogP: 1.258	Reactive groups: 0

Topological Properties
Globularity: 0.0830028	Sterimol/B1: 2.41393	Sterimol/B2: 2.70001	Sterimol/B3: 5.5047
Sterimol/B4: 7.30943	Sterimol/L: 17.9955

Surface and Volume Properties
Accessible surface: 609.877	Positive charged surface: 436.868	Negative charged surface: 173.009	Volume: 330.375
Hydrophobic surface: 489.206	Hydrophilic surface: 120.671

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.