MMsINC Database Search


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MMsINC code: MMs01014562

Type: Neutral
Formula: C₂₂H₂₂N₄O₂S

SMILES:

S(Cc1cnn(c1-n1cccc1)-c1ccccc1)CC(=O)NCCc1occc1

InChI:

InChI=1/C22H22N4O2S/c27-21(23-11-10-20-9-6-14-28-20)17-29-16-18-15-24-26(19-7-2-1-3-8-19)22(18)25-12-4-5-13-25/h1-9,12-15H,10-11,16-17H2,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.851 kcal/mol

Physical Properties
Molecular Weight: 406.51 g/mol	logS: -4.73009	SlogP: 4.11447	Reactive groups: 0

Topological Properties
Globularity: 0.0436494	Sterimol/B1: 2.097	Sterimol/B2: 4.05098	Sterimol/B3: 5.2976
Sterimol/B4: 6.14947	Sterimol/L: 22.0587

Surface and Volume Properties
Accessible surface: 713.429	Positive charged surface: 420.66	Negative charged surface: 292.769	Volume: 391.125
Hydrophobic surface: 589.048	Hydrophilic surface: 124.381

Pharmacophoric Properties
Hydrogen bond donors: 1	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.