MMsINC Database Search


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MMsINC code: MMs01711031

Type: Neutral
Formula: C₂₀H₁₉N₅O₂S

SMILES:

s1cccc1C(=O)Nc1ccc(cc1)C(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C20H19N5O2S/c26-18(17-3-1-14-28-17)23-16-6-4-15(5-7-16)19(27)24-10-12-25(13-11-24)20-21-8-2-9-22-20/h1-9,14H,10-13H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.069 kcal/mol

Physical Properties
Molecular Weight: 393.471 g/mol	logS: -4.57687	SlogP: 2.7528	Reactive groups: 0

Topological Properties
Globularity: 0.0443143	Sterimol/B1: 3.21595	Sterimol/B2: 3.79378	Sterimol/B3: 4.16789
Sterimol/B4: 7.1171	Sterimol/L: 20.1302

Surface and Volume Properties
Accessible surface: 655.215	Positive charged surface: 414.618	Negative charged surface: 240.597	Volume: 357.25
Hydrophobic surface: 549.71	Hydrophilic surface: 105.505

Pharmacophoric Properties
Hydrogen bond donors: 1	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.