MMsINC Database Search


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

MMsINC code: MMs02652201

Type: Neutral
Formula: C₁₅H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)NC(C(OC)=O)C

InChI:

InChI=1/C15H20N2O5S/c1-11(15(19)22-2)16-14(18)12-5-7-13(8-6-12)23(20,21)17-9-3-4-10-17/h5-8,11H,3-4,9-10H2,1-2H3,(H,16,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8726 kcal/mol

Physical Properties
Molecular Weight: 340.4 g/mol	logS: -2.73233	SlogP: 0.7624	Reactive groups: 0

Topological Properties
Globularity: 0.0611382	Sterimol/B1: 2.63743	Sterimol/B2: 3.969	Sterimol/B3: 4.25921
Sterimol/B4: 6.2093	Sterimol/L: 17.2993

Surface and Volume Properties
Accessible surface: 592.404	Positive charged surface: 390.11	Negative charged surface: 202.294	Volume: 306.5
Hydrophobic surface: 441.618	Hydrophilic surface: 150.786

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.