MMsINC Database Search


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MMsINC code: MMs00716552

Type: Neutral
Formula: C₁₂H₁₈N₂O₃S

SMILES:

S=C(Nc1cc(OC)cc(OC)c1)NCCCO

InChI:

InChI=1/C12H18N2O3S/c1-16-10-6-9(7-11(8-10)17-2)14-12(18)13-4-3-5-15/h6-8,15H,3-5H2,1-2H3,(H2,13,14,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8122 kcal/mol

Physical Properties
Molecular Weight: 270.353 g/mol	logS: -2.74482	SlogP: 1.3726	Reactive groups: 0

Topological Properties
Globularity: 0.0247568	Sterimol/B1: 2.36224	Sterimol/B2: 2.47346	Sterimol/B3: 3.32926
Sterimol/B4: 7.01443	Sterimol/L: 17.0659

Surface and Volume Properties
Accessible surface: 524.794	Positive charged surface: 399.069	Negative charged surface: 125.725	Volume: 255.75
Hydrophobic surface: 360.272	Hydrophilic surface: 164.522

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.