MMsINC Database Search


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MMsINC code: MMs01822667

Type: Neutral
Formula: C₂₄H₂₀N₄O₃S

SMILES:

S(=O)(=O)(c1c2nc3c(nc2n(Cc2ccccc2OC)c1N)cccc3)c1ccccc1

InChI:

InChI=1/C24H20N4O3S/c1-31-20-14-8-5-9-16(20)15-28-23(25)22(32(29,30)17-10-3-2-4-11-17)21-24(28)27-19-13-7-6-12-18(19)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)=135.48 kcal/mol

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

Topological Properties
Globularity: 0.0809862	Sterimol/B1: 3.17145	Sterimol/B2: 4.96601	Sterimol/B3: 6.78638
Sterimol/B4: 7.15082	Sterimol/L: 15.7989

Surface and Volume Properties
Accessible surface: 668.023	Positive charged surface: 380.829	Negative charged surface: 287.194	Volume: 398.75
Hydrophobic surface: 551.12	Hydrophilic surface: 116.903

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.