MMsINC Database Search


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

MMsINC code: MMs00831752

Type: Neutral
Formula: C₁₇H₁₉NO₄S

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(O)=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C17H19NO4S/c1-12-8-9-15(10-13(12)2)23(21,22)18-16(17(19)20)11-14-6-4-3-5-7-14/h3-10,16,18H,11H2,1-2H3,(H,19,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0016 kcal/mol

Physical Properties
Molecular Weight: 333.408 g/mol	logS: -3.99591	SlogP: 2.27761	Reactive groups: 0

Topological Properties
Globularity: 0.308517	Sterimol/B1: 3.999	Sterimol/B2: 4.4456	Sterimol/B3: 5.3559
Sterimol/B4: 5.66484	Sterimol/L: 12.6662

Surface and Volume Properties
Accessible surface: 515.784	Positive charged surface: 294.266	Negative charged surface: 221.518	Volume: 306
Hydrophobic surface: 361.114	Hydrophilic surface: 154.67

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

MMs00831753
CHEMDIV-ZINC00087726