MMsINC Database Search


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MMsINC code: MMs00131900

Type: Neutral
Formula: C₁₈H₁₉N₃O₂S

SMILES:

S(CC(=O)Nc1ccc(OC)cc1)c1nc2c(n1CC)cccc2

InChI:

InChI=1/C18H19N3O2S/c1-3-21-16-7-5-4-6-15(16)20-18(21)24-12-17(22)19-13-8-10-14(23-2)11-9-13/h4-11H,3,12H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3194 kcal/mol

Physical Properties
Molecular Weight: 341.435 g/mol	logS: -5.69575	SlogP: 4.062	Reactive groups: 0

Topological Properties
Globularity: 0.0138228	Sterimol/B1: 2.25593	Sterimol/B2: 2.52863	Sterimol/B3: 3.40024
Sterimol/B4: 7.95351	Sterimol/L: 20.605

Surface and Volume Properties
Accessible surface: 615.563	Positive charged surface: 401.448	Negative charged surface: 214.116	Volume: 324.75
Hydrophobic surface: 491.07	Hydrophilic surface: 124.493

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.