MMsINC Database Search


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MMsINC code: MMs00382532

Type: Neutral
Formula: C₂₀H₂₂N₄OS

SMILES:

S(CC(=O)N1CCCCC1)c1nc2cccnc2n1Cc1ccccc1

InChI:

InChI=1/C20H22N4OS/c25-18(23-12-5-2-6-13-23)15-26-20-22-17-10-7-11-21-19(17)24(20)14-16-8-3-1-4-9-16/h1,3-4,7-11H,2,5-6,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6151 kcal/mol

Physical Properties
Molecular Weight: 366.489 g/mol	logS: -5.88928	SlogP: 3.8506	Reactive groups: 0

Topological Properties
Globularity: 0.0679748	Sterimol/B1: 2.25197	Sterimol/B2: 2.36082	Sterimol/B3: 5.23639
Sterimol/B4: 9.99505	Sterimol/L: 15.927

Surface and Volume Properties
Accessible surface: 634.957	Positive charged surface: 438.078	Negative charged surface: 196.88	Volume: 355.875
Hydrophobic surface: 548.242	Hydrophilic surface: 86.715

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.