MMsINC Database Search


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

MMsINC code: MMs02058178

Type: Neutral
Formula: C₁₇H₂₀N₂O₅S

SMILES:

S(=O)(=O)(C(CNC(=O)C(=O)NC(C)C)c1occc1)c1ccccc1

InChI:

InChI=1/C17H20N2O5S/c1-12(2)19-17(21)16(20)18-11-15(14-9-6-10-24-14)25(22,23)13-7-4-3-5-8-13/h3-10,12,15H,11H2,1-2H3,(H,18,20)(H,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8168 kcal/mol

Physical Properties
Molecular Weight: 364.422 g/mol	logS: -4.0446	SlogP: 1.5309	Reactive groups: 0

Topological Properties
Globularity: 0.0487368	Sterimol/B1: 3.02326	Sterimol/B2: 4.57397	Sterimol/B3: 5.0015
Sterimol/B4: 5.55863	Sterimol/L: 17.3769

Surface and Volume Properties
Accessible surface: 616.506	Positive charged surface: 351.765	Negative charged surface: 264.741	Volume: 327.5
Hydrophobic surface: 438.204	Hydrophilic surface: 178.302

Pharmacophoric Properties
Hydrogen bond donors: 2	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.