MMsINC Database Search


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MMsINC code: MMs01006055

Type: Neutral
Formula: C₂₂H₂₂N₄OS

SMILES:

s1cccc1Cn1c2ncccc2nc1CCC(=O)Nc1cc(ccc1C)C

InChI:

InChI=1/C22H22N4OS/c1-15-7-8-16(2)19(13-15)25-21(27)10-9-20-24-18-6-3-11-23-22(18)26(20)14-17-5-4-12-28-17/h3-8,11-13H,9-10,14H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.279 kcal/mol

Physical Properties
Molecular Weight: 390.511 g/mol	logS: -5.63167	SlogP: 4.99561	Reactive groups: 0

Topological Properties
Globularity: 0.104234	Sterimol/B1: 2.30496	Sterimol/B2: 5.15394	Sterimol/B3: 6.18141
Sterimol/B4: 6.83134	Sterimol/L: 17.8385

Surface and Volume Properties
Accessible surface: 681.302	Positive charged surface: 410.65	Negative charged surface: 270.651	Volume: 378.25
Hydrophobic surface: 613.438	Hydrophilic surface: 67.864

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.