MMsINC Database Search


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

MMsINC code: MMs00570521

Type: Neutral
Formula: C₁₈H₁₇NO₄S

SMILES:

s1c(ccc1C(=O)NC(C(O)=O)c1ccccc1)C#CC(O)(C)C

InChI:

InChI=1/C18H17NO4S/c1-18(2,23)11-10-13-8-9-14(24-13)16(20)19-15(17(21)22)12-6-4-3-5-7-12/h3-9,15,23H,1-2H3,(H,19,20)(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1534 kcal/mol

Physical Properties
Molecular Weight: 343.403 g/mol	logS: -4.60802	SlogP: 2.52171	Reactive groups: 0

Topological Properties
Globularity: 0.0469185	Sterimol/B1: 3.15038	Sterimol/B2: 3.62723	Sterimol/B3: 3.73922
Sterimol/B4: 7.34244	Sterimol/L: 17.8589

Surface and Volume Properties
Accessible surface: 628.674	Positive charged surface: 327.552	Negative charged surface: 301.122	Volume: 320.125
Hydrophobic surface: 426.041	Hydrophilic surface: 202.633

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00570522
CHEMBLOCK-ZINC04698000