MMsINC Database Search


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MMsINC code: MMs01242138

Type: Neutral
Formula: C₁₃H₁₃NOS

SMILES:

s1cccc1CC(=O)NCc1ccccc1

InChI:

InChI=1/C13H13NOS/c15-13(9-12-7-4-8-16-12)14-10-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5648 kcal/mol

Physical Properties
Molecular Weight: 231.319 g/mol	logS: -3.16705	SlogP: 2.87337	Reactive groups: 0

Topological Properties
Globularity: 0.044078	Sterimol/B1: 2.77714	Sterimol/B2: 3.55956	Sterimol/B3: 3.60844
Sterimol/B4: 3.94038	Sterimol/L: 15.875

Surface and Volume Properties
Accessible surface: 474.734	Positive charged surface: 256.769	Negative charged surface: 217.965	Volume: 226.875
Hydrophobic surface: 426.107	Hydrophilic surface: 48.627

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.