MMsINC Database Search


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MMsINC code: MMs00284256

Type: Neutral
Formula: C₁₈H₂₀N₂O₂S

SMILES:

s1cccc1\C=C(/NC(=O)c1ccc(cc1)C)\C(=O)NC(C)C

InChI:

InChI=1/C18H20N2O2S/c1-12(2)19-18(22)16(11-15-5-4-10-23-15)20-17(21)14-8-6-13(3)7-9-14/h4-12H,1-3H3,(H,19,22)(H,20,21)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.806 kcal/mol

Physical Properties
Molecular Weight: 328.436 g/mol	logS: -4.97786	SlogP: 3.35202	Reactive groups: 0

Topological Properties
Globularity: 0.0353103	Sterimol/B1: 3.23919	Sterimol/B2: 3.77591	Sterimol/B3: 5.20838
Sterimol/B4: 6.02511	Sterimol/L: 16.8619

Surface and Volume Properties
Accessible surface: 581.994	Positive charged surface: 332.623	Negative charged surface: 249.371	Volume: 320.375
Hydrophobic surface: 492.986	Hydrophilic surface: 89.008

Pharmacophoric Properties
Hydrogen bond donors: 2	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.