MMsINC Database Search


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

MMsINC code: MMs00509575

Type: Ionized
Formula: C₁₇H₁₇N₂O₅S-

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1cc(ccc1)C(=O)[O-])C)C)c1ccccc1

InChI:

InChI=1/C17H18N2O5S/c1-12(19(2)25(23,24)15-9-4-3-5-10-15)16(20)18-14-8-6-7-13(11-14)17(21)22/h3-12H,1-2H3,(H,18,20)(H,21,22)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9947 kcal/mol

Physical Properties
Molecular Weight: 361.398 g/mol	logS: -3.85193	SlogP: 0.6978	Reactive groups: 0

Topological Properties
Globularity: 0.0607848	Sterimol/B1: 2.1491	Sterimol/B2: 3.64935	Sterimol/B3: 4.01903
Sterimol/B4: 8.50664	Sterimol/L: 17.2971

Surface and Volume Properties
Accessible surface: 574.143	Positive charged surface: 290.913	Negative charged surface: 283.229	Volume: 321.625
Hydrophobic surface: 404.029	Hydrophilic surface: 170.114

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs00509574
CHEMBLOCK-ZINC00968720