MMsINC Database Search


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MMsINC code: MMs01946714

Type: Neutral
Formula: C₁₇H₁₉NO₄S₂

SMILES:

s1cccc1S(=O)(=O)N1CCc2c(cc3OCCCOc3c2)C1C

InChI:

InChI=1/C17H19NO4S2/c1-12-14-11-16-15(21-7-3-8-22-16)10-13(14)5-6-18(12)24(19,20)17-4-2-9-23-17/h2,4,9-12H,3,5-8H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2665 kcal/mol

Physical Properties
Molecular Weight: 365.474 g/mol	logS: -3.9938	SlogP: 3.31287	Reactive groups: 0

Topological Properties
Globularity: 0.160576	Sterimol/B1: 2.16446	Sterimol/B2: 4.11727	Sterimol/B3: 4.78653
Sterimol/B4: 8.12664	Sterimol/L: 14.5081

Surface and Volume Properties
Accessible surface: 553.974	Positive charged surface: 334.557	Negative charged surface: 219.417	Volume: 318.25
Hydrophobic surface: 458.401	Hydrophilic surface: 95.573

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.