MMsINC Database Search


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MMsINC code: MMs00860683

Type: Neutral
Formula: C₁₇H₁₉N₃S₂

SMILES:

s1cccc1-c1nc(sc1)Nc1ccc(N(CC)CC)cc1

InChI:

InChI=1/C17H19N3S2/c1-3-20(4-2)14-9-7-13(8-10-14)18-17-19-15(12-22-17)16-6-5-11-21-16/h5-12H,3-4H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4033 kcal/mol

Physical Properties
Molecular Weight: 329.492 g/mol	logS: -5.07613	SlogP: 5.4614	Reactive groups: 0

Topological Properties
Globularity: 0.0199384	Sterimol/B1: 2.4311	Sterimol/B2: 2.54712	Sterimol/B3: 3.35438
Sterimol/B4: 6.64643	Sterimol/L: 18.6973

Surface and Volume Properties
Accessible surface: 584.548	Positive charged surface: 329.002	Negative charged surface: 255.546	Volume: 318
Hydrophobic surface: 476.379	Hydrophilic surface: 108.169

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.