MMsINC Database Search


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

MMsINC code: MMs01529231

Type: Neutral
Formula: C₁₇H₁₆NO₃S-

SMILES:

s1cccc1C1N(C(=O)CCC1C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C17H17NO3S/c1-11-4-6-12(7-5-11)18-15(19)9-8-13(17(20)21)16(18)14-3-2-10-22-14/h2-7,10,13,16H,8-9H2,1H3,(H,20,21)/p-1/t13-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5159 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -3.77477	SlogP: 2.38622	Reactive groups: 0

Topological Properties
Globularity: 0.144512	Sterimol/B1: 3.22644	Sterimol/B2: 3.96678	Sterimol/B3: 4.52628
Sterimol/B4: 6.79217	Sterimol/L: 13.4569

Surface and Volume Properties
Accessible surface: 512.611	Positive charged surface: 278.146	Negative charged surface: 234.465	Volume: 291.875
Hydrophobic surface: 417.552	Hydrophilic surface: 95.059

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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

MMs01529232
ENAMINE-ZINC03888168