MMsINC Database Search


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

MMsINC code: MMs01068227

Type: Neutral
Formula: C₁₈H₂₁NO₃S

SMILES:

S(=O)(=O)(CCC(=O)NCCc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C18H21NO3S/c1-15-7-9-17(10-8-15)23(21,22)14-12-18(20)19-13-11-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8529 kcal/mol

Physical Properties
Molecular Weight: 331.436 g/mol	logS: -3.88335	SlogP: 2.51769	Reactive groups: 0

Topological Properties
Globularity: 0.0464304	Sterimol/B1: 2.11573	Sterimol/B2: 3.6171	Sterimol/B3: 3.62274
Sterimol/B4: 6.18685	Sterimol/L: 20.4886

Surface and Volume Properties
Accessible surface: 623.822	Positive charged surface: 354.485	Negative charged surface: 269.337	Volume: 319.5
Hydrophobic surface: 518.572	Hydrophilic surface: 105.25

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.