MMsINC Database Search


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MMsINC code: MMs01307642

Type: Neutral
Formula: C₁₅H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CC(OC(C1)C)C)c1cc(ccc1)C(=O)NCCO

InChI:

InChI=1/C15H22N2O5S/c1-11-9-17(10-12(2)22-11)23(20,21)14-5-3-4-13(8-14)15(19)16-6-7-18/h3-5,8,11-12,18H,6-7,9-10H2,1-2H3,(H,16,19)/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0032 kcal/mol

Physical Properties
Molecular Weight: 342.416 g/mol	logS: -2.18793	SlogP: 0.2066	Reactive groups: 0

Topological Properties
Globularity: 0.0551747	Sterimol/B1: 2.14588	Sterimol/B2: 3.42433	Sterimol/B3: 4.79986
Sterimol/B4: 8.27764	Sterimol/L: 17.5505

Surface and Volume Properties
Accessible surface: 594.207	Positive charged surface: 391.838	Negative charged surface: 202.37	Volume: 309.375
Hydrophobic surface: 394.791	Hydrophilic surface: 199.416

Pharmacophoric Properties
Hydrogen bond donors: 2	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.