MMsINC Database Search


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

MMsINC code: MMs01715669

Type: Neutral
Formula: C₁₇H₁₆N₂O₅S

SMILES:

S1CC(N2C1(CCC2=O)C)C(OCN1C(=O)c2c(cccc2)C1=O)=O

InChI:

InChI=1/C17H16N2O5S/c1-17-7-6-13(20)19(17)12(8-25-17)16(23)24-9-18-14(21)10-4-2-3-5-11(10)15(18)22/h2-5,12H,6-9H2,1H3/t12-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4505 kcal/mol

Physical Properties
Molecular Weight: 360.39 g/mol	logS: -3.8714	SlogP: 1.2373	Reactive groups: 0

Topological Properties
Globularity: 0.0675662	Sterimol/B1: 2.07937	Sterimol/B2: 4.43014	Sterimol/B3: 4.94072
Sterimol/B4: 5.02303	Sterimol/L: 15.6781

Surface and Volume Properties
Accessible surface: 554.405	Positive charged surface: 327.57	Negative charged surface: 226.836	Volume: 311
Hydrophobic surface: 375.576	Hydrophilic surface: 178.829

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	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: no related molecules available.