MMsINC Database Search


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MMsINC code: MMs02024573

Type: Neutral
Formula: C₂₁H₁₇N₃OS

SMILES:

s1cc(nc1-c1cccnc1)CCNC(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H17N3OS/c25-20(19-9-3-6-15-5-1-2-8-18(15)19)23-12-10-17-14-26-21(24-17)16-7-4-11-22-13-16/h1-9,11,13-14H,10,12H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4417 kcal/mol

Physical Properties
Molecular Weight: 359.453 g/mol	logS: -5.68833	SlogP: 4.33077	Reactive groups: 0

Topological Properties
Globularity: 0.032984	Sterimol/B1: 2.69871	Sterimol/B2: 3.03231	Sterimol/B3: 3.94234
Sterimol/B4: 7.35527	Sterimol/L: 19.3295

Surface and Volume Properties
Accessible surface: 635.084	Positive charged surface: 364.791	Negative charged surface: 259.222	Volume: 341.875
Hydrophobic surface: 571.948	Hydrophilic surface: 63.136

Pharmacophoric Properties
Hydrogen bond donors: 1	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.