MMsINC Database Search


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

MMsINC code: MMs01976855

Type: Neutral
Formula: C₁₈H₂₁NO₄S

SMILES:

S(=O)(=O)(NC(CC(O)=O)c1ccccc1)c1c(cc(cc1C)C)C

InChI:

InChI=1/C18H21NO4S/c1-12-9-13(2)18(14(3)10-12)24(22,23)19-16(11-17(20)21)15-7-5-4-6-8-15/h4-10,16,19H,11H2,1-3H3,(H,20,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8981 kcal/mol

Physical Properties
Molecular Weight: 347.435 g/mol	logS: -3.66338	SlogP: 3.20166	Reactive groups: 0

Topological Properties
Globularity: 0.186962	Sterimol/B1: 3.18836	Sterimol/B2: 3.99215	Sterimol/B3: 5.41492
Sterimol/B4: 5.87113	Sterimol/L: 15.3064

Surface and Volume Properties
Accessible surface: 549.923	Positive charged surface: 327.633	Negative charged surface: 222.289	Volume: 321.625
Hydrophobic surface: 429.41	Hydrophilic surface: 120.513

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01976856
IFLAB-ZINC00181231