MMsINC Database Search


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MMsINC code: MMs00416848

Type: Neutral
Formula: C₂₀H₂₁N₇OS

SMILES:

S(CC(=O)Nc1c(n(nc1C)C)C)c1nc(nc2n(ncc12)-c1ccccc1)C

InChI:

InChI=1/C20H21N7OS/c1-12-18(13(2)26(4)25-12)24-17(28)11-29-20-16-10-21-27(15-8-6-5-7-9-15)19(16)22-14(3)23-20/h5-10H,11H2,1-4H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.489 kcal/mol

Physical Properties
Molecular Weight: 407.502 g/mol	logS: -5.33104	SlogP: 3.56426	Reactive groups: 0

Topological Properties
Globularity: 0.0360777	Sterimol/B1: 2.26074	Sterimol/B2: 2.42999	Sterimol/B3: 5.49618
Sterimol/B4: 7.29706	Sterimol/L: 21.9627

Surface and Volume Properties
Accessible surface: 706.138	Positive charged surface: 461.794	Negative charged surface: 238.937	Volume: 383.375
Hydrophobic surface: 583.313	Hydrophilic surface: 122.825

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.