MMsINC Database Search


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MMsINC code: MMs02522962

Type: Neutral
Formula: C₂₁H₂₂N₄O₅S

SMILES:

S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(NC(=O)c2ccc(OC)cc2OC)cc1

InChI:

InChI=1/C21H22N4O5S/c1-13-11-20(23-14(2)22-13)25-31(27,28)17-8-5-15(6-9-17)24-21(26)18-10-7-16(29-3)12-19(18)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)=79.0911 kcal/mol

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

Topological Properties
Globularity: 0.0569043	Sterimol/B1: 2.33986	Sterimol/B2: 3.24335	Sterimol/B3: 6.24195
Sterimol/B4: 8.4779	Sterimol/L: 19.694

Surface and Volume Properties
Accessible surface: 708.669	Positive charged surface: 457.974	Negative charged surface: 250.696	Volume: 393.375
Hydrophobic surface: 554.088	Hydrophilic surface: 154.581

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.