MMsINC Database Search


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MMsINC code: MMs00141334

Type: Neutral
Formula: C₁₆H₁₉N₃OS

SMILES:

S(CC(=O)Nc1c(cccc1CC)CC)c1ncccn1

InChI:

InChI=1/C16H19N3OS/c1-3-12-7-5-8-13(4-2)15(12)19-14(20)11-21-16-17-9-6-10-18-16/h5-10H,3-4,11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6315 kcal/mol

Physical Properties
Molecular Weight: 301.414 g/mol	logS: -5.25869	SlogP: 3.33214	Reactive groups: 0

Topological Properties
Globularity: 0.0575745	Sterimol/B1: 2.4294	Sterimol/B2: 2.49503	Sterimol/B3: 4.32855
Sterimol/B4: 9.17545	Sterimol/L: 16.4794

Surface and Volume Properties
Accessible surface: 560.369	Positive charged surface: 366.602	Negative charged surface: 193.767	Volume: 295.75
Hydrophobic surface: 424.734	Hydrophilic surface: 135.635

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.