MMsINC Database Search


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MMsINC code: MMs02010433

Type: Neutral
Formula: C₁₅H₁₉N₃OS

SMILES:

S(Cc1cccnc1)C1=NCCN1C(=O)C1CCCC1

InChI:

InChI=1/C15H19N3OS/c19-14(13-5-1-2-6-13)18-9-8-17-15(18)20-11-12-4-3-7-16-10-12/h3-4,7,10,13H,1-2,5-6,8-9,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9043 kcal/mol

Physical Properties
Molecular Weight: 289.403 g/mol	logS: -3.18494	SlogP: 2.9696	Reactive groups: 0

Topological Properties
Globularity: 0.0696133	Sterimol/B1: 2.50102	Sterimol/B2: 3.10816	Sterimol/B3: 4.73624
Sterimol/B4: 6.89369	Sterimol/L: 16.0107

Surface and Volume Properties
Accessible surface: 539.308	Positive charged surface: 406.039	Negative charged surface: 133.269	Volume: 283.625
Hydrophobic surface: 459.766	Hydrophilic surface: 79.542

Pharmacophoric Properties
Hydrogen bond donors: 0	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.