MMsINC Database Search


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MMsINC code: MMs03473451

Type: Neutral
Formula: C₁₉H₃₃NO₃S

SMILES:

S(=O)(=O)(N(CCCCCC)CCCCCC)c1ccc(OC)cc1

InChI:

InChI=1/C19H33NO3S/c1-4-6-8-10-16-20(17-11-9-7-5-2)24(21,22)19-14-12-18(23-3)13-15-19/h12-15H,4-11,16-17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6202 kcal/mol

Physical Properties
Molecular Weight: 355.543 g/mol	logS: -5.4981	SlogP: 4.8465	Reactive groups: 0

Topological Properties
Globularity: 0.0716332	Sterimol/B1: 2.44522	Sterimol/B2: 2.50809	Sterimol/B3: 5.79246
Sterimol/B4: 10.5465	Sterimol/L: 17.9811

Surface and Volume Properties
Accessible surface: 682.76	Positive charged surface: 502.298	Negative charged surface: 180.462	Volume: 372.375
Hydrophobic surface: 576.57	Hydrophilic surface: 106.19

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: 0

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Ions/Tautomers related molecules: no related molecules available.