MMsINC Database Search


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MMsINC code: MMs00621300

Type: Neutral
Formula: C₁₈H₂₂N₂O₂S

SMILES:

S1\C(=C\c2ccc(OC(C)C)cc2)\C(=O)N=C1N1CCCCC1

InChI:

InChI=1/C18H22N2O2S/c1-13(2)22-15-8-6-14(7-9-15)12-16-17(21)19-18(23-16)20-10-4-3-5-11-20/h6-9,12-13H,3-5,10-11H2,1-2H3/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7736 kcal/mol

Physical Properties
Molecular Weight: 330.452 g/mol	logS: -4.53839	SlogP: 3.93	Reactive groups: 0

Topological Properties
Globularity: 0.0364731	Sterimol/B1: 2.03148	Sterimol/B2: 3.40088	Sterimol/B3: 4.71361
Sterimol/B4: 5.58766	Sterimol/L: 18.5866

Surface and Volume Properties
Accessible surface: 597.282	Positive charged surface: 403.848	Negative charged surface: 193.434	Volume: 323.25
Hydrophobic surface: 448.491	Hydrophilic surface: 148.791

Pharmacophoric Properties
Hydrogen bond donors: 0	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.