MMsINC Database Search


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MMsINC code: MMs01978638

Type: Neutral
Formula: C₁₈H₁₇N₃OS

SMILES:

S(CC(=O)Nc1cc(ccc1)C)c1nccn1-c1ccccc1

InChI:

InChI=1/C18H17N3OS/c1-14-6-5-7-15(12-14)20-17(22)13-23-18-19-10-11-21(18)16-8-3-2-4-9-16/h2-12H,13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0797 kcal/mol

Physical Properties
Molecular Weight: 323.42 g/mol	logS: -5.80046	SlogP: 3.91152	Reactive groups: 0

Topological Properties
Globularity: 0.0300213	Sterimol/B1: 2.54124	Sterimol/B2: 3.8716	Sterimol/B3: 5.36489
Sterimol/B4: 5.42236	Sterimol/L: 17.8089

Surface and Volume Properties
Accessible surface: 589.849	Positive charged surface: 359.361	Negative charged surface: 230.489	Volume: 312
Hydrophobic surface: 491.693	Hydrophilic surface: 98.156

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.