MMsINC Database Search


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

MMsINC code: MMs03157209

Type: Neutral
Formula: C₁₃H₁₃NO₃S

SMILES:

S1\C(=C\c2ccc(O)cc2)\C(=O)N(C(C)C)C1=O

InChI:

InChI=1/C13H13NO3S/c1-8(2)14-12(16)11(18-13(14)17)7-9-3-5-10(15)6-4-9/h3-8,15H,1-2H3/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.555 kcal/mol

Physical Properties
Molecular Weight: 263.317 g/mol	logS: -3.27714	SlogP: 2.8369	Reactive groups: 0

Topological Properties
Globularity: 0.0443995	Sterimol/B1: 2.16925	Sterimol/B2: 3.69434	Sterimol/B3: 4.19907
Sterimol/B4: 4.7437	Sterimol/L: 14.9188

Surface and Volume Properties
Accessible surface: 461.448	Positive charged surface: 248.673	Negative charged surface: 212.775	Volume: 237.375
Hydrophobic surface: 274.406	Hydrophilic surface: 187.042

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.