MMsINC Database Search


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MMsINC code: MMs00236547

Type: Neutral
Formula: C₁₉H₂₀N₄OS

SMILES:

S(CC(=O)N1CCCCC1)c1ncccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H20N4OS/c24-17(23-11-4-1-5-12-23)13-25-19-14(7-6-10-20-19)18-21-15-8-2-3-9-16(15)22-18/h2-3,6-10H,1,4-5,11-13H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.855 kcal/mol

Physical Properties
Molecular Weight: 352.462 g/mol	logS: -5.38549	SlogP: 3.7295	Reactive groups: 0

Topological Properties
Globularity: 0.0179225	Sterimol/B1: 2.93482	Sterimol/B2: 3.17185	Sterimol/B3: 3.36713
Sterimol/B4: 9.23066	Sterimol/L: 17.506

Surface and Volume Properties
Accessible surface: 614.07	Positive charged surface: 421.376	Negative charged surface: 192.694	Volume: 335.5
Hydrophobic surface: 529.31	Hydrophilic surface: 84.76

Pharmacophoric Properties
Hydrogen bond donors: 2	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.