MMsINC Database Search


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MMsINC code: MMs00164747

Type: Neutral
Formula: C₂₁H₂₂N₄O₅S

SMILES:

S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(NC(=O)c2c(OC)cccc2OC)cc1

InChI:

InChI=1/C21H22N4O5S/c1-13-12-19(23-14(2)22-13)25-31(27,28)16-10-8-15(9-11-16)24-21(26)20-17(29-3)6-5-7-18(20)30-4/h5-12H,1-4H3,(H,24,26)(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2927 kcal/mol

Physical Properties
Molecular Weight: 442.496 g/mol	logS: -4.63727	SlogP: 3.16374	Reactive groups: 0

Topological Properties
Globularity: 0.161042	Sterimol/B1: 3.34983	Sterimol/B2: 3.46481	Sterimol/B3: 6.93517
Sterimol/B4: 7.97931	Sterimol/L: 17.6254

Surface and Volume Properties
Accessible surface: 717.078	Positive charged surface: 461.835	Negative charged surface: 255.243	Volume: 394.625
Hydrophobic surface: 563.412	Hydrophilic surface: 153.666

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.