MMsINC Database Search


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

MMsINC code: MMs02313550

Type: Ionized
Formula: C₉H₁₀NO₅S-

SMILES:

S(=O)(=O)([O-])CNC(OCc1ccccc1)=O

InChI:

InChI=1/C9H11NO5S/c11-9(10-7-16(12,13)14)15-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)(H,12,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4676 kcal/mol

Physical Properties
Molecular Weight: 244.247 g/mol	logS: -1.4054	SlogP: 0.6819	Reactive groups: 0

Topological Properties
Globularity: 0.0384389	Sterimol/B1: 3.22605	Sterimol/B2: 3.24896	Sterimol/B3: 3.29555
Sterimol/B4: 4.6415	Sterimol/L: 15.1573

Surface and Volume Properties
Accessible surface: 450.171	Positive charged surface: 211.362	Negative charged surface: 238.809	Volume: 200.125
Hydrophobic surface: 258.071	Hydrophilic surface: 192.1

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

MMs02313549
NCID-ZINC01678915