MMsINC Database Search


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MMsINC code: MMs01327928

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

S(CC(=O)NCc1ccc(OC)cc1)c1ncnc2c1cccc2

InChI:

InChI=1/C18H17N3O2S/c1-23-14-8-6-13(7-9-14)10-19-17(22)11-24-18-15-4-2-3-5-16(15)20-12-21-18/h2-9,12H,10-11H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1758 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -5.45793	SlogP: 3.3133	Reactive groups: 0

Topological Properties
Globularity: 0.0276556	Sterimol/B1: 2.84649	Sterimol/B2: 3.5985	Sterimol/B3: 4.61083
Sterimol/B4: 5.53876	Sterimol/L: 20.8632

Surface and Volume Properties
Accessible surface: 615.143	Positive charged surface: 401.334	Negative charged surface: 208.888	Volume: 318.125
Hydrophobic surface: 459.821	Hydrophilic surface: 155.322

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.