MMsINC Database Search


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MMsINC code: MMs01699106

Type: Neutral
Formula: C₁₃H₁₆N₂O₂S

SMILES:

S(CC(=O)N)c1ccccc1NC(=O)C1CCC1

InChI:

InChI=1/C13H16N2O2S/c14-12(16)8-18-11-7-2-1-6-10(11)15-13(17)9-4-3-5-9/h1-2,6-7,9H,3-5,8H2,(H2,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.41 kcal/mol

Physical Properties
Molecular Weight: 264.349 g/mol	logS: -3.71101	SlogP: 2.0026	Reactive groups: 0

Topological Properties
Globularity: 0.0451771	Sterimol/B1: 2.51427	Sterimol/B2: 3.25685	Sterimol/B3: 3.33721
Sterimol/B4: 8.32615	Sterimol/L: 14.3154

Surface and Volume Properties
Accessible surface: 495.497	Positive charged surface: 192.542	Negative charged surface: 139.025	Volume: 247.5
Hydrophobic surface: 333.116	Hydrophilic surface: 162.381

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.