MMsINC Database Search


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MMsINC code: MMs02037428

Type: Neutral
Formula: C₁₇H₁₈N₄O₂S

SMILES:

S(=O)(=O)(N1CCC(CC1)c1[nH]c2c(n1)cccc2)c1cccnc1

InChI:

InChI=1/C17H18N4O2S/c22-24(23,14-4-3-9-18-12-14)21-10-7-13(8-11-21)17-19-15-5-1-2-6-16(15)20-17/h1-6,9,12-13H,7-8,10-11H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9448 kcal/mol

Physical Properties
Molecular Weight: 342.423 g/mol	logS: -2.54813	SlogP: 2.5262	Reactive groups: 0

Topological Properties
Globularity: 0.0521753	Sterimol/B1: 3.26118	Sterimol/B2: 3.5726	Sterimol/B3: 3.92592
Sterimol/B4: 4.17198	Sterimol/L: 18.6121

Surface and Volume Properties
Accessible surface: 571.639	Positive charged surface: 356.971	Negative charged surface: 214.668	Volume: 308.125
Hydrophobic surface: 462.597	Hydrophilic surface: 109.042

Pharmacophoric Properties
Hydrogen bond donors: 2	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.