MMsINC Database Search


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

MMsINC code: MMs02984059

Type: Neutral
Formula: C₁₇H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(OCC)=O)c1cc2c([nH]cc2C=O)cc1

InChI:

InChI=1/C17H20N2O5S/c1-2-24-17(21)12-4-3-7-19(10-12)25(22,23)14-5-6-16-15(8-14)13(11-20)9-18-16/h5-6,8-9,11-12,18H,2-4,7,10H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1824 kcal/mol

Physical Properties
Molecular Weight: 364.422 g/mol	logS: -2.63869	SlogP: 1.9442	Reactive groups: 1

Topological Properties
Globularity: 0.052489	Sterimol/B1: 2.64167	Sterimol/B2: 4.24126	Sterimol/B3: 5.02097
Sterimol/B4: 5.65114	Sterimol/L: 18.3759

Surface and Volume Properties
Accessible surface: 599.653	Positive charged surface: 366.416	Negative charged surface: 227.853	Volume: 322.25
Hydrophobic surface: 379.249	Hydrophilic surface: 220.404

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.