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MMsINC code: MMs00167892

Type: Neutral
Formula: C₂₀H₂₁N₅O₂S

SMILES:

S(CC(=O)N1CCOCC1)c1nnc(n1-c1ccccc1C)-c1cccnc1

InChI:

InChI=1/C20H21N5O2S/c1-15-5-2-3-7-17(15)25-19(16-6-4-8-21-13-16)22-23-20(25)28-14-18(26)24-9-11-27-12-10-24/h2-8,13H,9-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.457 kcal/mol

Physical Properties
Molecular Weight: 395.487 g/mol	logS: -5.27044	SlogP: 2.58862	Reactive groups: 0

Topological Properties
Globularity: 0.0637149	Sterimol/B1: 2.1667	Sterimol/B2: 4.76619	Sterimol/B3: 6.33552
Sterimol/B4: 6.8403	Sterimol/L: 18.4109

Surface and Volume Properties
Accessible surface: 644.837	Positive charged surface: 432.176	Negative charged surface: 212.662	Volume: 365.375
Hydrophobic surface: 526.351	Hydrophilic surface: 118.486

Pharmacophoric Properties
Hydrogen bond donors: 0	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.