MMsINC Database Search


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

MMsINC code: MMs01241535

Type: Ionized
Formula: C₁₃H₁₀NO₅S-

SMILES:

S1\C(=C/c2ccc(OC)cc2)\C(=O)N(CC(=O)[O-])C1=O

InChI:

InChI=1/C13H11NO5S/c1-19-9-4-2-8(3-5-9)6-10-12(17)14(7-11(15)16)13(18)20-10/h2-6H,7H2,1H3,(H,15,16)/p-1/b10-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9833 kcal/mol

Physical Properties
Molecular Weight: 292.291 g/mol	logS: -3.29134	SlogP: 0.4814	Reactive groups: 0

Topological Properties
Globularity: 0.0462331	Sterimol/B1: 3.11328	Sterimol/B2: 3.28581	Sterimol/B3: 3.7245
Sterimol/B4: 4.64136	Sterimol/L: 17.2133

Surface and Volume Properties
Accessible surface: 495.716	Positive charged surface: 261.557	Negative charged surface: 234.16	Volume: 246.875
Hydrophobic surface: 287.108	Hydrophilic surface: 208.608

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01241534
ENAMINE-ZINC01469711