MMsINC Database Search


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MMsINC code: MMs00382632

Type: Neutral
Formula: C₁₈H₁₈N₄OS

SMILES:

S(CC(=O)N1CCCc2c1cccc2)c1nc2cccnc2n1C

InChI:

InChI=1/C18H18N4OS/c1-21-17-14(8-4-10-19-17)20-18(21)24-12-16(23)22-11-5-7-13-6-2-3-9-15(13)22/h2-4,6,8-10H,5,7,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1369 kcal/mol

Physical Properties
Molecular Weight: 338.435 g/mol	logS: -5.57673	SlogP: 3.39897	Reactive groups: 0

Topological Properties
Globularity: 0.0142716	Sterimol/B1: 2.06847	Sterimol/B2: 2.74158	Sterimol/B3: 3.24208
Sterimol/B4: 7.65256	Sterimol/L: 18.292

Surface and Volume Properties
Accessible surface: 579.485	Positive charged surface: 402.603	Negative charged surface: 176.882	Volume: 316.875
Hydrophobic surface: 495.527	Hydrophilic surface: 83.958

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.