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MMsINC code: MMs01236242

Type: Neutral
Formula: C₂₀H₁₉N₃O₂S

SMILES:

S(CC(=O)Nc1cc(ccc1)C)C1=Nc2c(cccc2)C(=O)N1CC=C

InChI:

InChI=1/C20H19N3O2S/c1-3-11-23-19(25)16-9-4-5-10-17(16)22-20(23)26-13-18(24)21-15-8-6-7-14(2)12-15/h3-10,12H,1,11,13H2,2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9455 kcal/mol

Physical Properties
Molecular Weight: 365.457 g/mol	logS: -6.09988	SlogP: 3.99622	Reactive groups: 0

Topological Properties
Globularity: 0.0324478	Sterimol/B1: 2.6345	Sterimol/B2: 4.44147	Sterimol/B3: 5.21351
Sterimol/B4: 7.24846	Sterimol/L: 18.146

Surface and Volume Properties
Accessible surface: 636.245	Positive charged surface: 375.755	Negative charged surface: 260.49	Volume: 348.875
Hydrophobic surface: 480.943	Hydrophilic surface: 155.302

Pharmacophoric Properties
Hydrogen bond donors: 1	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.