MMsINC Database Search


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MMsINC code: MMs01867770

Type: Neutral
Formula: C₂₅H₂₂N₄O₃S

SMILES:

S(=O)(=O)(c1c2nc3c(nc2n(CCc2ccccc2)c1N)cccc3)c1ccc(OC)cc1

InChI:

InChI=1/C25H22N4O3S/c1-32-18-11-13-19(14-12-18)33(30,31)23-22-25(28-21-10-6-5-9-20(21)27-22)29(24(23)26)16-15-17-7-3-2-4-8-17/h2-14H,15-16,26H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.274 kcal/mol

Physical Properties
Molecular Weight: 458.542 g/mol	logS: -6.42285	SlogP: 4.51717	Reactive groups: 0

Topological Properties
Globularity: 0.081676	Sterimol/B1: 2.20502	Sterimol/B2: 3.97366	Sterimol/B3: 6.82745
Sterimol/B4: 9.73973	Sterimol/L: 18.9709

Surface and Volume Properties
Accessible surface: 735.892	Positive charged surface: 427.509	Negative charged surface: 308.383	Volume: 420.625
Hydrophobic surface: 613.968	Hydrophilic surface: 121.924

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: 0

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Ions/Tautomers related molecules: no related molecules available.