MMsINC Database Search


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MMsINC code: MMs01383369

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8733 kcal/mol

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

Topological Properties
Globularity: 0.0309451	Sterimol/B1: 2.78828	Sterimol/B2: 3.2125	Sterimol/B3: 4.68981
Sterimol/B4: 5.30446	Sterimol/L: 14.5483

Surface and Volume Properties
Accessible surface: 477.392	Positive charged surface: 329.751	Negative charged surface: 147.641	Volume: 229.625
Hydrophobic surface: 315.909	Hydrophilic surface: 161.483

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.