MMsINC Database Search


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MMsINC code: MMs00303587

Type: Neutral
Formula: C₁₈H₁₈N₄O₂S

SMILES:

s1cccc1C(=O)N1CCN(CC1)CC=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C18H18N4O2S/c23-17-13-4-1-2-5-14(13)19-16(20-17)12-21-7-9-22(10-8-21)18(24)15-6-3-11-25-15/h1-6,11H,7-10,12H2,(H,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.964 kcal/mol

Physical Properties
Molecular Weight: 354.434 g/mol	logS: -3.87933	SlogP: 1.9795	Reactive groups: 0

Topological Properties
Globularity: 0.0788039	Sterimol/B1: 3.29424	Sterimol/B2: 3.51927	Sterimol/B3: 3.84386
Sterimol/B4: 7.47003	Sterimol/L: 15.512

Surface and Volume Properties
Accessible surface: 579.766	Positive charged surface: 350.187	Negative charged surface: 229.579	Volume: 320.875
Hydrophobic surface: 462.069	Hydrophilic surface: 117.697

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

MMs00303588
ASINEX-ZINC04102958