MMsINC Database Search


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MMsINC code: MMs00770578

Type: Neutral
Formula: C₁₉H₁₉N₃O₂S

SMILES:

s1c2CCCCCc2c2c1ncnc2Nc1cc2OCCOc2cc1

InChI:

InChI=1/C19H19N3O2S/c1-2-4-13-16(5-3-1)25-19-17(13)18(20-11-21-19)22-12-6-7-14-15(10-12)24-9-8-23-14/h6-7,10-11H,1-5,8-9H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.691 kcal/mol

Physical Properties
Molecular Weight: 353.446 g/mol	logS: -6.33788	SlogP: 4.47494	Reactive groups: 0

Topological Properties
Globularity: 0.034162	Sterimol/B1: 2.38055	Sterimol/B2: 3.89949	Sterimol/B3: 4.83206
Sterimol/B4: 5.82649	Sterimol/L: 16.6508

Surface and Volume Properties
Accessible surface: 571.387	Positive charged surface: 400.981	Negative charged surface: 164.288	Volume: 319.75
Hydrophobic surface: 482.504	Hydrophilic surface: 88.883

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.