MMsINC Database Search


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MMsINC code: MMs01065297

Type: Neutral
Formula: C₁₆H₁₉N₃O₂S

SMILES:

S(C)c1nc(C)c(cn1)C(=O)NCc1ccc(OCC)cc1

InChI:

InChI=1/C16H19N3O2S/c1-4-21-13-7-5-12(6-8-13)9-17-15(20)14-10-18-16(22-3)19-11(14)2/h5-8,10H,4,9H2,1-3H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.104 kcal/mol

Physical Properties
Molecular Weight: 317.413 g/mol	logS: -4.51589	SlogP: 3.10202	Reactive groups: 0

Topological Properties
Globularity: 0.0454551	Sterimol/B1: 3.02786	Sterimol/B2: 4.39317	Sterimol/B3: 4.56248
Sterimol/B4: 6.17001	Sterimol/L: 17.9816

Surface and Volume Properties
Accessible surface: 605.065	Positive charged surface: 390.804	Negative charged surface: 214.261	Volume: 305.875
Hydrophobic surface: 468.153	Hydrophilic surface: 136.912

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.