MMsINC Database Search


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MMsINC code: MMs01006053

Type: Neutral
Formula: C₂₂H₂₂N₄OS

SMILES:

s1cccc1Cn1c2ncccc2nc1CCC(=O)Nc1c(cccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9719 kcal/mol

Physical Properties
Molecular Weight: 390.511 g/mol	logS: -5.31822	SlogP: 4.99561	Reactive groups: 0

Topological Properties
Globularity: 0.110267	Sterimol/B1: 2.19671	Sterimol/B2: 3.79639	Sterimol/B3: 6.65127
Sterimol/B4: 7.76842	Sterimol/L: 17.6801

Surface and Volume Properties
Accessible surface: 668.581	Positive charged surface: 398.405	Negative charged surface: 270.176	Volume: 377.75
Hydrophobic surface: 604.971	Hydrophilic surface: 63.61

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.