MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00521623

Type: Neutral
Formula: C₁₈H₂₁NO₃S

SMILES:

S(=O)(=O)(NC1CCCCC1Oc1ccccc1)c1ccccc1

InChI:

InChI=1/C18H21NO3S/c20-23(21,16-11-5-2-6-12-16)19-17-13-7-8-14-18(17)22-15-9-3-1-4-10-15/h1-6,9-12,17-19H,7-8,13-14H2/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7044 kcal/mol

Physical Properties
Molecular Weight: 331.436 g/mol	logS: -4.0235	SlogP: 3.3551	Reactive groups: 0

Topological Properties
Globularity: 0.169402	Sterimol/B1: 2.64942	Sterimol/B2: 3.867	Sterimol/B3: 4.07871
Sterimol/B4: 9.85402	Sterimol/L: 12.2532

Surface and Volume Properties
Accessible surface: 542.369	Positive charged surface: 311.401	Negative charged surface: 230.968	Volume: 311.75
Hydrophobic surface: 477.504	Hydrophilic surface: 64.865

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.