MMsINC Database Search


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

MMsINC code: MMs01959003

Type: Neutral
Formula: C₁₄H₁₇NO₅S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(O)=O)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C14H17NO5S/c1-10(16)11-4-6-13(7-5-11)21(19,20)15-8-2-3-12(9-15)14(17)18/h4-7,12H,2-3,8-9H2,1H3,(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9923 kcal/mol

Physical Properties
Molecular Weight: 311.358 g/mol	logS: -1.91541	SlogP: 1.3745	Reactive groups: 0

Topological Properties
Globularity: 0.186731	Sterimol/B1: 2.92259	Sterimol/B2: 4.48982	Sterimol/B3: 5.33788
Sterimol/B4: 5.97065	Sterimol/L: 13.5565

Surface and Volume Properties
Accessible surface: 501.994	Positive charged surface: 289.484	Negative charged surface: 212.51	Volume: 273.125
Hydrophobic surface: 315.702	Hydrophilic surface: 186.292

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01959004
IBS-ZINC06645537