MMsINC Database Search


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

MMsINC code: MMs03912074

Type: Ionized
Formula: C₁₀H₁₀NO₅S-

SMILES:

S(=O)(=O)(CC(=O)Nc1ccccc1)CC(=O)[O-]

InChI:

InChI=1/C10H11NO5S/c12-9(6-17(15,16)7-10(13)14)11-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.01084 kcal/mol

Physical Properties
Molecular Weight: 256.258 g/mol	logS: -1.95443	SlogP: -1.2102	Reactive groups: 0

Topological Properties
Globularity: 0.0342755	Sterimol/B1: 3.16011	Sterimol/B2: 3.47543	Sterimol/B3: 3.5623
Sterimol/B4: 4.76912	Sterimol/L: 14.6735

Surface and Volume Properties
Accessible surface: 442.443	Positive charged surface: 201.555	Negative charged surface: 240.888	Volume: 211.5
Hydrophobic surface: 265.477	Hydrophilic surface: 176.966

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs03912073
SIAL-ZINC00392074