MMsINC Database Search


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MMsINC code: MMs01747920

Type: Neutral
Formula: C₁₆H₁₉N₃OS

SMILES:

S(CC(=O)NC1CCCCC1)c1nc2c(cccc2)cn1

InChI:

InChI=1/C16H19N3OS/c20-15(18-13-7-2-1-3-8-13)11-21-16-17-10-12-6-4-5-9-14(12)19-16/h4-6,9-10,13H,1-3,7-8,11H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3373 kcal/mol

Physical Properties
Molecular Weight: 301.414 g/mol	logS: -5.40127	SlogP: 3.1708	Reactive groups: 0

Topological Properties
Globularity: 0.0237137	Sterimol/B1: 3.01197	Sterimol/B2: 3.33326	Sterimol/B3: 3.39397
Sterimol/B4: 4.49847	Sterimol/L: 19.0106

Surface and Volume Properties
Accessible surface: 559.309	Positive charged surface: 375.237	Negative charged surface: 178.536	Volume: 291.875
Hydrophobic surface: 450.301	Hydrophilic surface: 109.008

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.