MMsINC Database Search


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MMsINC code: MMs00996513

Type: Neutral
Formula: C₂₂H₂₀N₄OS

SMILES:

s1c2cc(ccc2nc1-c1ccc(NC(=O)CNCc2cccnc2)cc1)C

InChI:

InChI=1/C22H20N4OS/c1-15-4-9-19-20(11-15)28-22(26-19)17-5-7-18(8-6-17)25-21(27)14-24-13-16-3-2-10-23-12-16/h2-12,24H,13-14H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.754 kcal/mol

Physical Properties
Molecular Weight: 388.495 g/mol	logS: -5.70836	SlogP: 4.66142	Reactive groups: 0

Topological Properties
Globularity: 0.0191318	Sterimol/B1: 3.50467	Sterimol/B2: 3.95633	Sterimol/B3: 4.13458
Sterimol/B4: 6.02885	Sterimol/L: 22.6024

Surface and Volume Properties
Accessible surface: 694.048	Positive charged surface: 436.256	Negative charged surface: 257.792	Volume: 374.5
Hydrophobic surface: 586.37	Hydrophilic surface: 107.678

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.