MMsINC Database Search


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MMsINC code: MMs00704326

Type: Neutral
Formula: C₁₃H₁₆N₂O₂S

SMILES:

S1CCNC(=O)C1CC(=O)Nc1ccccc1C

InChI:

InChI=1/C13H16N2O2S/c1-9-4-2-3-5-10(9)15-12(16)8-11-13(17)14-6-7-18-11/h2-5,11H,6-8H2,1H3,(H,14,17)(H,15,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1977 kcal/mol

Physical Properties
Molecular Weight: 264.349 g/mol	logS: -2.94265	SlogP: 1.55522	Reactive groups: 0

Topological Properties
Globularity: 0.0585664	Sterimol/B1: 2.10991	Sterimol/B2: 2.77651	Sterimol/B3: 4.30502
Sterimol/B4: 6.63135	Sterimol/L: 14.874

Surface and Volume Properties
Accessible surface: 484.961	Positive charged surface: 320.289	Negative charged surface: 164.672	Volume: 247
Hydrophobic surface: 367.169	Hydrophilic surface: 117.792

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.