MMsINC Database Search


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MMsINC code: MMs00892610

Type: Neutral
Formula: C₂₂H₂₀N₄O₂S

SMILES:

s1c2ncnc(N(C)c3ccccc3)c2c(C)c1C(=O)Nc1cc(OC)ccc1

InChI:

InChI=1/C22H20N4O2S/c1-14-18-20(26(2)16-9-5-4-6-10-16)23-13-24-22(18)29-19(14)21(27)25-15-8-7-11-17(12-15)28-3/h4-13H,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.259 kcal/mol

Physical Properties
Molecular Weight: 404.494 g/mol	logS: -6.94896	SlogP: 5.02852	Reactive groups: 0

Topological Properties
Globularity: 0.0984279	Sterimol/B1: 3.74312	Sterimol/B2: 5.01395	Sterimol/B3: 5.64274
Sterimol/B4: 6.33721	Sterimol/L: 16.0501

Surface and Volume Properties
Accessible surface: 648.105	Positive charged surface: 406.552	Negative charged surface: 240.145	Volume: 377.125
Hydrophobic surface: 540.745	Hydrophilic surface: 107.36

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.