MMsINC Database Search


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MMsINC code: MMs00586834

Type: Neutral
Formula: C₁₈H₁₅N₃OS

SMILES:

S1CC(=O)NC1c1cn(nc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C18H15N3OS/c22-16-12-23-18(19-16)15-11-21(14-9-5-2-6-10-14)20-17(15)13-7-3-1-4-8-13/h1-11,18H,12H2,(H,19,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0129 kcal/mol

Physical Properties
Molecular Weight: 321.404 g/mol	logS: -5.10155	SlogP: 3.4964	Reactive groups: 0

Topological Properties
Globularity: 0.0494813	Sterimol/B1: 2.7388	Sterimol/B2: 2.99657	Sterimol/B3: 3.62039
Sterimol/B4: 9.59824	Sterimol/L: 14.899

Surface and Volume Properties
Accessible surface: 550.322	Positive charged surface: 291.029	Negative charged surface: 259.292	Volume: 301
Hydrophobic surface: 429.122	Hydrophilic surface: 121.2

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.