MMsINC Database Search


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MMsINC code: MMs03751804

Type: Neutral
Formula: C₁₃H₁₃NO₃S

SMILES:

S1\C(=C/c2ccccc2OC)\C(=O)N(CC)C1=O

InChI:

InChI=1/C13H13NO3S/c1-3-14-12(15)11(18-13(14)16)8-9-6-4-5-7-10(9)17-2/h4-8H,3H2,1-2H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8723 kcal/mol

Physical Properties
Molecular Weight: 263.317 g/mol	logS: -3.36226	SlogP: 2.7514	Reactive groups: 0

Topological Properties
Globularity: 0.0626338	Sterimol/B1: 3.19847	Sterimol/B2: 3.38287	Sterimol/B3: 3.68748
Sterimol/B4: 5.94291	Sterimol/L: 13.2072

Surface and Volume Properties
Accessible surface: 467.805	Positive charged surface: 286.046	Negative charged surface: 181.758	Volume: 240.75
Hydrophobic surface: 334.299	Hydrophilic surface: 133.506

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.