MMsINC Database Search


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MMsINC code: MMs03249231

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S

SMILES:

S(=O)(=O)(\C(=C/Nc1cc(nc2c1cccc2)C)\C#N)c1ccc(cc1)C

InChI:

InChI=1/C20H17N3O2S/c1-14-7-9-16(10-8-14)26(24,25)17(12-21)13-22-20-11-15(2)23-19-6-4-3-5-18(19)20/h3-11,13H,1-2H3,(H,22,23)/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.871 kcal/mol

Physical Properties
Molecular Weight: 363.441 g/mol	logS: -5.20771	SlogP: 4.10242	Reactive groups: 0

Topological Properties
Globularity: 0.0843263	Sterimol/B1: 2.48107	Sterimol/B2: 5.14728	Sterimol/B3: 5.7271
Sterimol/B4: 6.99044	Sterimol/L: 17.3506

Surface and Volume Properties
Accessible surface: 622.047	Positive charged surface: 301.425	Negative charged surface: 315.754	Volume: 338.875
Hydrophobic surface: 486.79	Hydrophilic surface: 135.257

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.