MMsINC Database Search


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MMsINC code: MMs00736886

Type: Neutral
Formula: C₁₂H₁₆N₂O₂S

SMILES:

S=C(NC(=O)c1ccccc1)NCCCOC

InChI:

InChI=1/C12H16N2O2S/c1-16-9-5-8-13-12(17)14-11(15)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H2,13,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9972 kcal/mol

Physical Properties
Molecular Weight: 252.338 g/mol	logS: -3.33891	SlogP: 1.3274	Reactive groups: 0

Topological Properties
Globularity: 0.00893681	Sterimol/B1: 2.37581	Sterimol/B2: 2.37611	Sterimol/B3: 3.76896
Sterimol/B4: 5.19264	Sterimol/L: 18.0531

Surface and Volume Properties
Accessible surface: 504.769	Positive charged surface: 330.414	Negative charged surface: 174.355	Volume: 244.125
Hydrophobic surface: 380.378	Hydrophilic surface: 124.391

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.