MMsINC Database Search


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MMsINC code: MMs00372088

Type: Neutral
Formula: C₁₈H₂₀N₂O₂S

SMILES:

S1\C(=C/c2ccc(OCC=C)cc2)\C(=O)N=C1N1CCCCC1

InChI:

InChI=1/C18H20N2O2S/c1-2-12-22-15-8-6-14(7-9-15)13-16-17(21)19-18(23-16)20-10-4-3-5-11-20/h2,6-9,13H,1,3-5,10-12H2/b16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2057 kcal/mol

Physical Properties
Molecular Weight: 328.436 g/mol	logS: -4.3802	SlogP: 3.7076	Reactive groups: 0

Topological Properties
Globularity: 0.0309875	Sterimol/B1: 2.097	Sterimol/B2: 2.54202	Sterimol/B3: 3.95015
Sterimol/B4: 8.61883	Sterimol/L: 18.0215

Surface and Volume Properties
Accessible surface: 596.752	Positive charged surface: 378.69	Negative charged surface: 218.063	Volume: 317.375
Hydrophobic surface: 428.388	Hydrophilic surface: 168.364

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.