MMsINC Database Search


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MMsINC code: MMs02050929

Type: Neutral
Formula: C₁₆H₁₉N₃OS

SMILES:

S(C)c1nc(nc(N2CCCC2)c1)-c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3891 kcal/mol

Physical Properties
Molecular Weight: 301.414 g/mol	logS: -5.14749	SlogP: 3.4743	Reactive groups: 0

Topological Properties
Globularity: 0.0332172	Sterimol/B1: 2.92295	Sterimol/B2: 2.97516	Sterimol/B3: 3.3626
Sterimol/B4: 9.84182	Sterimol/L: 15.0198

Surface and Volume Properties
Accessible surface: 555.532	Positive charged surface: 370.946	Negative charged surface: 179.177	Volume: 294.5
Hydrophobic surface: 452.311	Hydrophilic surface: 103.221

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.