MMsINC Database Search


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MMsINC code: MMs01690146

Type: Neutral
Formula: C₂₂H₁₉N₃OS

SMILES:

s1ccc(C)c1\C=C(\C(=O)NCc1ccccc1)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H19N3OS/c1-15-11-12-27-20(15)13-17(21-24-18-9-5-6-10-19(18)25-21)22(26)23-14-16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,23,26)(H,24,25)/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3149 kcal/mol

Physical Properties
Molecular Weight: 373.48 g/mol	logS: -5.80088	SlogP: 5.05622	Reactive groups: 0

Topological Properties
Globularity: 0.0887537	Sterimol/B1: 2.18181	Sterimol/B2: 3.82003	Sterimol/B3: 4.08172
Sterimol/B4: 10.0228	Sterimol/L: 16.6436

Surface and Volume Properties
Accessible surface: 651.407	Positive charged surface: 356.799	Negative charged surface: 294.609	Volume: 358.5
Hydrophobic surface: 574.79	Hydrophilic surface: 76.617

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.