MMsINC Database Search


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MMsINC code: MMs00211358

Type: Neutral
Formula: C₁₈H₁₉N₅O₂S

SMILES:

S(CC(=O)N1CCCC1)c1nnc(n1Cc1occc1)-c1cccnc1

InChI:

InChI=1/C18H19N5O2S/c24-16(22-8-1-2-9-22)13-26-18-21-20-17(14-5-3-7-19-11-14)23(18)12-15-6-4-10-25-15/h3-7,10-11H,1-2,8-9,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0848 kcal/mol

Physical Properties
Molecular Weight: 369.449 g/mol	logS: -5.06648	SlogP: 2.9623	Reactive groups: 0

Topological Properties
Globularity: 0.0324855	Sterimol/B1: 3.45092	Sterimol/B2: 3.46372	Sterimol/B3: 4.24463
Sterimol/B4: 7.23436	Sterimol/L: 18.484

Surface and Volume Properties
Accessible surface: 620.573	Positive charged surface: 410.575	Negative charged surface: 209.999	Volume: 339.875
Hydrophobic surface: 501.475	Hydrophilic surface: 119.098

Pharmacophoric Properties
Hydrogen bond donors: 0	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.