MMsINC Database Search


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MMsINC code: MMs00576945

Type: Neutral
Formula: C₁₈H₁₉NO₄S

SMILES:

S(=O)(=O)(N1CC(CC1)c1ccccc1)c1cc2OCCOc2cc1

InChI:

InChI=1/C18H19NO4S/c20-24(21,16-6-7-17-18(12-16)23-11-10-22-17)19-9-8-15(13-19)14-4-2-1-3-5-14/h1-7,12,15H,8-11,13H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8924 kcal/mol

Physical Properties
Molecular Weight: 345.419 g/mol	logS: -3.60258	SlogP: 2.636	Reactive groups: 0

Topological Properties
Globularity: 0.085994	Sterimol/B1: 3.18892	Sterimol/B2: 3.77425	Sterimol/B3: 4.61886
Sterimol/B4: 5.35779	Sterimol/L: 17.7516

Surface and Volume Properties
Accessible surface: 573.859	Positive charged surface: 367.636	Negative charged surface: 206.223	Volume: 313.375
Hydrophobic surface: 497.236	Hydrophilic surface: 76.623

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.