MMsINC Database Search


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MMsINC code: MMs01824019

Type: Neutral
Formula: C₂₄H₂₀N₄O₃S

SMILES:

S(=O)(=O)(c1c2nc3c(nc2n(Cc2ccc(OC)cc2)c1N)cccc3)c1ccccc1

InChI:

InChI=1/C24H20N4O3S/c1-31-17-13-11-16(12-14-17)15-28-23(25)22(32(29,30)18-7-3-2-4-8-18)21-24(28)27-20-10-6-5-9-19(20)26-21/h2-14H,15,25H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.831 kcal/mol

Physical Properties
Molecular Weight: 444.515 g/mol	logS: -6.36138	SlogP: 4.3228	Reactive groups: 0

Topological Properties
Globularity: 0.0872557	Sterimol/B1: 3.14824	Sterimol/B2: 4.43403	Sterimol/B3: 5.45041
Sterimol/B4: 9.56433	Sterimol/L: 17.7176

Surface and Volume Properties
Accessible surface: 691.059	Positive charged surface: 400.689	Negative charged surface: 290.37	Volume: 402.5
Hydrophobic surface: 564.616	Hydrophilic surface: 126.443

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.