MMsINC Database Search


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MMsINC code: MMs00284257

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S

SMILES:

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

InChI:

InChI=1/C18H18N2O2S/c1-3-10-19-18(22)16(12-15-5-4-11-23-15)20-17(21)14-8-6-13(2)7-9-14/h3-9,11-12H,1,10H2,2H3,(H,19,22)(H,20,21)/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3699 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -4.81967	SlogP: 3.12962	Reactive groups: 0

Topological Properties
Globularity: 0.0347725	Sterimol/B1: 2.97185	Sterimol/B2: 3.9018	Sterimol/B3: 5.04759
Sterimol/B4: 6.96335	Sterimol/L: 16.8653

Surface and Volume Properties
Accessible surface: 591.437	Positive charged surface: 322.402	Negative charged surface: 269.035	Volume: 315.375
Hydrophobic surface: 473.574	Hydrophilic surface: 117.863

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.