MMsINC Database Search


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MMsINC code: MMs01155436

Type: Neutral
Formula: C₁₉H₁₇N₃OS

SMILES:

S(Cc1ccc(cc1)C#N)c1ncc(n1Cc1ccccc1)CO

InChI:

InChI=1/C19H17N3OS/c20-10-15-6-8-17(9-7-15)14-24-19-21-11-18(13-23)22(19)12-16-4-2-1-3-5-16/h1-9,11,23H,12-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7169 kcal/mol

Physical Properties
Molecular Weight: 335.431 g/mol	logS: -5.31692	SlogP: 4.38688	Reactive groups: 0

Topological Properties
Globularity: 0.0609284	Sterimol/B1: 2.40773	Sterimol/B2: 2.86156	Sterimol/B3: 4.12018
Sterimol/B4: 8.56079	Sterimol/L: 17.2009

Surface and Volume Properties
Accessible surface: 597.49	Positive charged surface: 360.758	Negative charged surface: 236.732	Volume: 325
Hydrophobic surface: 413.53	Hydrophilic surface: 183.96

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.