MMsINC Database Search


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MMsINC code: MMs02141052

Type: Neutral
Formula: C₁₃H₁₃NOS

SMILES:

s1ccc(C)c1CNC(=O)c1ccccc1

InChI:

InChI=1/C13H13NOS/c1-10-7-8-16-12(10)9-14-13(15)11-5-3-2-4-6-11/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)=37.2727 kcal/mol

Physical Properties
Molecular Weight: 231.319 g/mol	logS: -3.26605	SlogP: 3.25292	Reactive groups: 0

Topological Properties
Globularity: 0.0936856	Sterimol/B1: 2.05351	Sterimol/B2: 3.55305	Sterimol/B3: 4.81673
Sterimol/B4: 6.05214	Sterimol/L: 13.7804

Surface and Volume Properties
Accessible surface: 459.056	Positive charged surface: 228.15	Negative charged surface: 230.906	Volume: 225.125
Hydrophobic surface: 415.378	Hydrophilic surface: 43.678

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.