MMsINC Database Search


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MMsINC code: MMs03883455

Type: Neutral
Formula: C₂₂H₂₀N₄O₂S

SMILES:

s1c(ccc1C(=O)NNC(=O)c1ccccc1)-c1nc2c(n1CCC)cccc2

InChI:

InChI=1/C22H20N4O2S/c1-2-14-26-17-11-7-6-10-16(17)23-20(26)18-12-13-19(29-18)22(28)25-24-21(27)15-8-4-3-5-9-15/h3-13H,2,14H2,1H3,(H,24,27)(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.865 kcal/mol

Physical Properties
Molecular Weight: 404.494 g/mol	logS: -6.88722	SlogP: 4.516	Reactive groups: 0

Topological Properties
Globularity: 0.0196036	Sterimol/B1: 2.27807	Sterimol/B2: 2.51294	Sterimol/B3: 4.10069
Sterimol/B4: 8.55155	Sterimol/L: 21.8076

Surface and Volume Properties
Accessible surface: 685.028	Positive charged surface: 367.249	Negative charged surface: 317.779	Volume: 378.25
Hydrophobic surface: 542.115	Hydrophilic surface: 142.913

Pharmacophoric Properties
Hydrogen bond donors: 2	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.