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MMsINC code: MMs00302706

Type: Neutral
Formula: C₂₀H₂₂N₄O₂S

SMILES:

S(CC(=O)N1CCCCC1)c1nc2cccnc2n1-c1ccccc1OC

InChI:

InChI=1/C20H22N4O2S/c1-26-17-10-4-3-9-16(17)24-19-15(8-7-11-21-19)22-20(24)27-14-18(25)23-12-5-2-6-13-23/h3-4,7-11H,2,5-6,12-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.573 kcal/mol

Physical Properties
Molecular Weight: 382.488 g/mol	logS: -5.99562	SlogP: 3.5337	Reactive groups: 0

Topological Properties
Globularity: 0.0942746	Sterimol/B1: 2.46765	Sterimol/B2: 3.44128	Sterimol/B3: 7.44358
Sterimol/B4: 8.84937	Sterimol/L: 15.6618

Surface and Volume Properties
Accessible surface: 662.787	Positive charged surface: 476.887	Negative charged surface: 185.9	Volume: 361.25
Hydrophobic surface: 572.911	Hydrophilic surface: 89.876

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.