MMsINC Database Search


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MMsINC code: MMs00167970

Type: Neutral
Formula: C₂₁H₁₉N₅O₂S

SMILES:

S(CC(=O)Nc1ccccc1OC)c1nc2n(c3c(c2nn1)cccc3)CC=C

InChI:

InChI=1/C21H19N5O2S/c1-3-12-26-16-10-6-4-8-14(16)19-20(26)23-21(25-24-19)29-13-18(27)22-15-9-5-7-11-17(15)28-2/h3-11H,1,12-13H2,2H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.199 kcal/mol

Physical Properties
Molecular Weight: 405.482 g/mol	logS: -7.21063	SlogP: 4.1713	Reactive groups: 0

Topological Properties
Globularity: 0.022144	Sterimol/B1: 2.80872	Sterimol/B2: 3.24752	Sterimol/B3: 4.31629
Sterimol/B4: 7.29202	Sterimol/L: 20.3553

Surface and Volume Properties
Accessible surface: 693.092	Positive charged surface: 413.148	Negative charged surface: 273.416	Volume: 376
Hydrophobic surface: 497.391	Hydrophilic surface: 195.701

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.