MMsINC Database Search


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MMsINC code: MMs00102682

Type: Neutral
Formula: C₁₆H₂₅NO₄S

SMILES:

S(=O)(=O)(N1CCCCC1C)c1cc(OCC)ccc1OCC

InChI:

InChI=1/C16H25NO4S/c1-4-20-14-9-10-15(21-5-2)16(12-14)22(18,19)17-11-7-6-8-13(17)3/h9-10,12-13H,4-8,11H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4647 kcal/mol

Physical Properties
Molecular Weight: 327.445 g/mol	logS: -3.13498	SlogP: 3.0471	Reactive groups: 0

Topological Properties
Globularity: 0.0723633	Sterimol/B1: 3.10739	Sterimol/B2: 3.69268	Sterimol/B3: 4.52144
Sterimol/B4: 7.9869	Sterimol/L: 15.5732

Surface and Volume Properties
Accessible surface: 563.107	Positive charged surface: 389.554	Negative charged surface: 173.553	Volume: 310.875
Hydrophobic surface: 445.928	Hydrophilic surface: 117.179

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.