MMsINC Database Search


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MMsINC code: MMs03452045

Type: Neutral
Formula: C₂₂H₂₀N₄OS

SMILES:

S(Cc1c2NC(=O)c3cccnc3N(c2ncc1)C1CC1)Cc1ccccc1

InChI:

InChI=1/C22H20N4OS/c27-22-18-7-4-11-23-20(18)26(17-8-9-17)21-19(25-22)16(10-12-24-21)14-28-13-15-5-2-1-3-6-15/h1-7,10-12,17H,8-9,13-14H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.362 kcal/mol

Physical Properties
Molecular Weight: 388.495 g/mol	logS: -4.8526	SlogP: 5.309	Reactive groups: 0

Topological Properties
Globularity: 0.0815394	Sterimol/B1: 3.00513	Sterimol/B2: 4.55725	Sterimol/B3: 5.05744
Sterimol/B4: 6.84655	Sterimol/L: 17.1964

Surface and Volume Properties
Accessible surface: 657.065	Positive charged surface: 413.119	Negative charged surface: 243.947	Volume: 370.375
Hydrophobic surface: 523.263	Hydrophilic surface: 133.802

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.