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MMsINC code: MMs00713216

Type: Neutral
Formula: C₁₉H₂₃N₃O₂S

SMILES:

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

InChI:

InChI=1/C19H23N3O2S/c1-14-6-8-15(9-7-14)18(23)21-17(13-16-5-4-12-25-16)19(24)20-10-11-22(2)3/h4-9,12-13H,10-11H2,1-3H3,(H,20,24)(H,21,23)/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.407 kcal/mol

Physical Properties
Molecular Weight: 357.478 g/mol	logS: -4.22133	SlogP: 2.50522	Reactive groups: 0

Topological Properties
Globularity: 0.0457722	Sterimol/B1: 3.01249	Sterimol/B2: 4.06929	Sterimol/B3: 4.7447
Sterimol/B4: 8.04774	Sterimol/L: 16.5065

Surface and Volume Properties
Accessible surface: 644.462	Positive charged surface: 423.62	Negative charged surface: 220.843	Volume: 348.875
Hydrophobic surface: 578.959	Hydrophilic surface: 65.503

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00713217
CHEMBRIDGE-ZINC02678702