MMsINC Database Search


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MMsINC code: MMs00502273

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

S(CC(=O)Nc1cc(OC)ccc1)c1nc2c(n1C)cccc2

InChI:

InChI=1/C17H17N3O2S/c1-20-15-9-4-3-8-14(15)19-17(20)23-11-16(21)18-12-6-5-7-13(10-12)22-2/h3-10H,11H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6987 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -5.36854	SlogP: 3.6719	Reactive groups: 0

Topological Properties
Globularity: 0.0130343	Sterimol/B1: 2.01646	Sterimol/B2: 2.35059	Sterimol/B3: 3.39438
Sterimol/B4: 7.19674	Sterimol/L: 19.9606

Surface and Volume Properties
Accessible surface: 595.519	Positive charged surface: 393.778	Negative charged surface: 201.741	Volume: 308.125
Hydrophobic surface: 489.275	Hydrophilic surface: 106.244

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.