MMsINC Database Search


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MMsINC code: MMs02960320

Type: Neutral
Formula: C₂₀H₂₂N₄O₂S

SMILES:

s1c2ncnc(N3CCCCC3)c2c(C)c1C(=O)Nc1ccccc1OC

InChI:

InChI=1/C20H22N4O2S/c1-13-16-18(24-10-6-3-7-11-24)21-12-22-20(16)27-17(13)19(25)23-14-8-4-5-9-15(14)26-2/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.897 kcal/mol

Physical Properties
Molecular Weight: 382.488 g/mol	logS: -5.87925	SlogP: 4.25092	Reactive groups: 0

Topological Properties
Globularity: 0.0410784	Sterimol/B1: 3.64904	Sterimol/B2: 3.80939	Sterimol/B3: 4.13247
Sterimol/B4: 6.99217	Sterimol/L: 17.251

Surface and Volume Properties
Accessible surface: 627.798	Positive charged surface: 436.004	Negative charged surface: 188.128	Volume: 356.375
Hydrophobic surface: 520.791	Hydrophilic surface: 107.007

Pharmacophoric Properties
Hydrogen bond donors: 1	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.