MMsINC Database Search


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MMsINC code: MMs01383367

Type: Neutral
Formula: C₁₁H₁₆N₂O₂S

SMILES:

S=C(Nc1ccccc1OC)NCC(O)C

InChI:

InChI=1/C11H16N2O2S/c1-8(14)7-12-11(16)13-9-5-3-4-6-10(9)15-2/h3-6,8,14H,7H2,1-2H3,(H2,12,13,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5276 kcal/mol

Physical Properties
Molecular Weight: 240.327 g/mol	logS: -2.81988	SlogP: 1.3624	Reactive groups: 0

Topological Properties
Globularity: 0.0418767	Sterimol/B1: 2.5586	Sterimol/B2: 3.93959	Sterimol/B3: 4.91252
Sterimol/B4: 5.06833	Sterimol/L: 14.4877

Surface and Volume Properties
Accessible surface: 475.512	Positive charged surface: 326.997	Negative charged surface: 148.515	Volume: 230.25
Hydrophobic surface: 316.023	Hydrophilic surface: 159.489

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