MMsINC Database Search


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MMsINC code: MMs02029388

Type: Neutral
Formula: C₁₉H₁₆N₄OS₂

SMILES:

s1c2c(nc1NC(=O)CSc1nccn1Cc1ccccc1)cccc2

InChI:

InChI=1/C19H16N4OS2/c24-17(22-18-21-15-8-4-5-9-16(15)26-18)13-25-19-20-10-11-23(19)12-14-6-2-1-3-7-14/h1-11H,12-13H2,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.389 kcal/mol

Physical Properties
Molecular Weight: 380.496 g/mol	logS: -6.55743	SlogP: 4.5383	Reactive groups: 0

Topological Properties
Globularity: 0.0294066	Sterimol/B1: 2.13996	Sterimol/B2: 2.3238	Sterimol/B3: 4.81424
Sterimol/B4: 8.69502	Sterimol/L: 19.392

Surface and Volume Properties
Accessible surface: 645.445	Positive charged surface: 379.912	Negative charged surface: 265.533	Volume: 345.75
Hydrophobic surface: 501.496	Hydrophilic surface: 143.949

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.