MMsINC Database Search


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MMsINC code: MMs01886658

Type: Neutral
Formula: C₁₃H₁₆N₂O₂S

SMILES:

S1CCNC(=O)C1CC(=O)NCc1ccccc1

InChI:

InChI=1/C13H16N2O2S/c16-12(8-11-13(17)14-6-7-18-11)15-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,14,17)(H,15,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5299 kcal/mol

Physical Properties
Molecular Weight: 264.349 g/mol	logS: -2.72622	SlogP: 1.1909	Reactive groups: 0

Topological Properties
Globularity: 0.0553947	Sterimol/B1: 2.61128	Sterimol/B2: 3.84815	Sterimol/B3: 4.03503
Sterimol/B4: 4.21598	Sterimol/L: 16.4588

Surface and Volume Properties
Accessible surface: 503.595	Positive charged surface: 331.189	Negative charged surface: 172.407	Volume: 248.5
Hydrophobic surface: 364.934	Hydrophilic surface: 138.661

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.