MMsINC Database Search


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

MMsINC code: MMs01221895

Type: Neutral
Formula: C₁₈H₁₇NO₃S

SMILES:

S(=O)(=O)(Nc1cc(C)c(O)c(c1)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H17NO3S/c1-12-9-16(10-13(2)18(12)20)19-23(21,22)17-8-7-14-5-3-4-6-15(14)11-17/h3-11,19-20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7866 kcal/mol

Physical Properties
Molecular Weight: 327.404 g/mol	logS: -4.88359	SlogP: 3.96304	Reactive groups: 0

Topological Properties
Globularity: 0.22846	Sterimol/B1: 2.10868	Sterimol/B2: 2.91809	Sterimol/B3: 5.54519
Sterimol/B4: 7.94629	Sterimol/L: 13.9762

Surface and Volume Properties
Accessible surface: 546.761	Positive charged surface: 299.419	Negative charged surface: 237.636	Volume: 299.75
Hydrophobic surface: 429.458	Hydrophilic surface: 117.303

Pharmacophoric Properties
Hydrogen bond donors: 2	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.