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MMsINC code: MMs01844716

Type: Neutral
Formula: C₁₇H₁₈N₂O₂S

SMILES:

S1\C(=C\c2ccc(OCC=C)cc2)\C(=O)N=C1N1CCCC1

InChI:

InChI=1/C17H18N2O2S/c1-2-11-21-14-7-5-13(6-8-14)12-15-16(20)18-17(22-15)19-9-3-4-10-19/h2,5-8,12H,1,3-4,9-11H2/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8782 kcal/mol

Physical Properties
Molecular Weight: 314.409 g/mol	logS: -4.17843	SlogP: 3.3175	Reactive groups: 0

Topological Properties
Globularity: 0.0179864	Sterimol/B1: 2.99696	Sterimol/B2: 3.02008	Sterimol/B3: 3.0817
Sterimol/B4: 5.03741	Sterimol/L: 20.3489

Surface and Volume Properties
Accessible surface: 584.758	Positive charged surface: 371.562	Negative charged surface: 213.195	Volume: 304.375
Hydrophobic surface: 417.209	Hydrophilic surface: 167.549

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.