MMsINC Database Search


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MMsINC code: MMs00826338

Type: Neutral
Formula: C₁₈H₂₂N₂O₂S

SMILES:

S(CCCCOc1ccc(cc1OC)\C=C\C)c1ncccn1

InChI:

InChI=1/C18H22N2O2S/c1-3-7-15-8-9-16(17(14-15)21-2)22-12-4-5-13-23-18-19-10-6-11-20-18/h3,6-11,14H,4-5,12-13H2,1-2H3/b7-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2688 kcal/mol

Physical Properties
Molecular Weight: 330.452 g/mol	logS: -5.63661	SlogP: 4.4696	Reactive groups: 0

Topological Properties
Globularity: 0.00693025	Sterimol/B1: 2.37541	Sterimol/B2: 2.37654	Sterimol/B3: 2.56648
Sterimol/B4: 8.31517	Sterimol/L: 21.5125

Surface and Volume Properties
Accessible surface: 652.38	Positive charged surface: 466.202	Negative charged surface: 186.178	Volume: 331
Hydrophobic surface: 558.353	Hydrophilic surface: 94.027

Pharmacophoric Properties
Hydrogen bond donors: 0	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.