MMsINC Database Search


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MMsINC code: MMs00209565

Type: Neutral
Formula: C₂₁H₂₂N₆O₂S

SMILES:

S(CC(=O)Nc1ccc(OCC)cc1)c1nnc(n1C)Cn1c2c(nc1)cccc2

InChI:

InChI=1/C21H22N6O2S/c1-3-29-16-10-8-15(9-11-16)23-20(28)13-30-21-25-24-19(26(21)2)12-27-14-22-17-6-4-5-7-18(17)27/h4-11,14H,3,12-13H2,1-2H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1665 kcal/mol

Physical Properties
Molecular Weight: 422.513 g/mol	logS: -5.78798	SlogP: 3.9682	Reactive groups: 0

Topological Properties
Globularity: 0.0256504	Sterimol/B1: 3.25633	Sterimol/B2: 4.10766	Sterimol/B3: 5.10037
Sterimol/B4: 5.58091	Sterimol/L: 22.6884

Surface and Volume Properties
Accessible surface: 730.695	Positive charged surface: 469.626	Negative charged surface: 261.069	Volume: 393.875
Hydrophobic surface: 548.23	Hydrophilic surface: 182.465

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.