MMsINC Database Search


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MMsINC code: MMs00263687

Type: Neutral
Formula: C₁₈H₁₇NO₂S

SMILES:

s1c(ccc1\C=C\1/C(=NOC/1=O)c1ccccc1)CCCC

InChI:

InChI=1/C18H17NO2S/c1-2-3-9-14-10-11-15(22-14)12-16-17(19-21-18(16)20)13-7-5-4-6-8-13/h4-8,10-12H,2-3,9H2,1H3/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.518 kcal/mol

Physical Properties
Molecular Weight: 311.405 g/mol	logS: -6.40928	SlogP: 4.43517	Reactive groups: 0

Topological Properties
Globularity: 0.159618	Sterimol/B1: 2.72608	Sterimol/B2: 3.81965	Sterimol/B3: 5.1559
Sterimol/B4: 6.01209	Sterimol/L: 14.9969

Surface and Volume Properties
Accessible surface: 527.374	Positive charged surface: 319.056	Negative charged surface: 208.318	Volume: 300.875
Hydrophobic surface: 416.317	Hydrophilic surface: 111.057

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.