MMsINC Database Search


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MMsINC code: MMs00141685

Type: Neutral
Formula: C₁₆H₁₉N₃OS

SMILES:

S(C(CC)C(=O)Nc1c(cccc1C)C)c1ncccn1

InChI:

InChI=1/C16H19N3OS/c1-4-13(21-16-17-9-6-10-18-16)15(20)19-14-11(2)7-5-8-12(14)3/h5-10,13H,4H2,1-3H3,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5325 kcal/mol

Physical Properties
Molecular Weight: 301.414 g/mol	logS: -4.75723	SlogP: 3.60284	Reactive groups: 0

Topological Properties
Globularity: 0.205153	Sterimol/B1: 2.57223	Sterimol/B2: 3.34427	Sterimol/B3: 4.83853
Sterimol/B4: 9.39953	Sterimol/L: 13.1396

Surface and Volume Properties
Accessible surface: 530.875	Positive charged surface: 340.984	Negative charged surface: 189.891	Volume: 295.25
Hydrophobic surface: 438.421	Hydrophilic surface: 92.454

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.