MMsINC Database Search


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MMsINC code: MMs00627667

Type: Neutral
Formula: C₁₂H₁₈N₂O₂S

SMILES:

S=C(Nc1ccccc1C)NCC(OC)OC

InChI:

InChI=1/C12H18N2O2S/c1-9-6-4-5-7-10(9)14-12(17)13-8-11(15-2)16-3/h4-7,11H,8H2,1-3H3,(H2,13,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0494 kcal/mol

Physical Properties
Molecular Weight: 254.354 g/mol	logS: -2.97131	SlogP: 1.90032	Reactive groups: 0

Topological Properties
Globularity: 0.0517416	Sterimol/B1: 2.08497	Sterimol/B2: 3.75779	Sterimol/B3: 3.82607
Sterimol/B4: 6.62006	Sterimol/L: 14.8562

Surface and Volume Properties
Accessible surface: 494.631	Positive charged surface: 353.124	Negative charged surface: 141.507	Volume: 248.875
Hydrophobic surface: 405.584	Hydrophilic surface: 89.047

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.