MMsINC Database Search


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MMsINC code: MMs00075071

Type: Neutral
Formula: C₁₃H₁₃NOS

SMILES:

s1cccc1C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C13H13NOS/c1-10-4-6-11(7-5-10)9-14-13(15)12-3-2-8-16-12/h2-8H,9H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.558 kcal/mol

Physical Properties
Molecular Weight: 231.319 g/mol	logS: -3.5795	SlogP: 3.25292	Reactive groups: 0

Topological Properties
Globularity: 0.0670804	Sterimol/B1: 3.35488	Sterimol/B2: 3.61796	Sterimol/B3: 3.61806
Sterimol/B4: 5.03603	Sterimol/L: 15.531

Surface and Volume Properties
Accessible surface: 470.149	Positive charged surface: 241.428	Negative charged surface: 228.721	Volume: 230
Hydrophobic surface: 417.665	Hydrophilic surface: 52.484

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