MMsINC Database Search


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MMsINC code: MMs01623055

Type: Neutral
Formula: C₁₃H₁₃NO₂S

SMILES:

s1cc(cc1)CC(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C13H13NO2S/c1-16-12-4-2-11(3-5-12)14-13(15)8-10-6-7-17-9-10/h2-7,9H,8H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5978 kcal/mol

Physical Properties
Molecular Weight: 247.318 g/mol	logS: -3.12047	SlogP: 2.93787	Reactive groups: 0

Topological Properties
Globularity: 0.0596229	Sterimol/B1: 3.23412	Sterimol/B2: 3.55897	Sterimol/B3: 3.98921
Sterimol/B4: 4.2502	Sterimol/L: 15.8997

Surface and Volume Properties
Accessible surface: 478.973	Positive charged surface: 282.58	Negative charged surface: 196.394	Volume: 232.75
Hydrophobic surface: 429.386	Hydrophilic surface: 49.587

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.