MMsINC Database Search


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MMsINC code: MMs01292980

Type: Neutral
Formula: C₁₇H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CC(OC(C1)C)C)c1ccc(cc1)C(=O)N1CCOCC1

InChI:

InChI=1/C17H24N2O5S/c1-13-11-19(12-14(2)24-13)25(21,22)16-5-3-15(4-6-16)17(20)18-7-9-23-10-8-18/h3-6,13-14H,7-12H2,1-2H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.525 kcal/mol

Physical Properties
Molecular Weight: 368.454 g/mol	logS: -2.57596	SlogP: 0.9569	Reactive groups: 0

Topological Properties
Globularity: 0.15368	Sterimol/B1: 2.44356	Sterimol/B2: 5.02804	Sterimol/B3: 5.27909
Sterimol/B4: 6.1913	Sterimol/L: 14.3458

Surface and Volume Properties
Accessible surface: 564.885	Positive charged surface: 396.665	Negative charged surface: 168.22	Volume: 332.125
Hydrophobic surface: 420.006	Hydrophilic surface: 144.879

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.