MMsINC Database Search


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MMsINC code: MMs00102680

Type: Neutral
Formula: C₁₆H₂₅NO₄S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1cc(OCC)ccc1OCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5596 kcal/mol

Physical Properties
Molecular Weight: 327.445 g/mol	logS: -3.00954	SlogP: 3.0487	Reactive groups: 0

Topological Properties
Globularity: 0.0575273	Sterimol/B1: 3.03588	Sterimol/B2: 3.20256	Sterimol/B3: 4.30562
Sterimol/B4: 8.45045	Sterimol/L: 16.0814

Surface and Volume Properties
Accessible surface: 558.424	Positive charged surface: 386.023	Negative charged surface: 172.401	Volume: 312.125
Hydrophobic surface: 461.478	Hydrophilic surface: 96.946

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.