MMsINC Database Search


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MMsINC code: MMs03586476

Type: Neutral
Formula: C₁₈H₂₀N₂O₂S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(\N=C(/C)\c2ccccc2)cc1

InChI:

InChI=1/C18H20N2O2S/c1-15(16-7-3-2-4-8-16)19-17-9-11-18(12-10-17)23(21,22)20-13-5-6-14-20/h2-4,7-12H,5-6,13-14H2,1H3/b19-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.383 kcal/mol

Physical Properties
Molecular Weight: 328.436 g/mol	logS: -4.08172	SlogP: 3.6118	Reactive groups: 0

Topological Properties
Globularity: 0.10705	Sterimol/B1: 2.35657	Sterimol/B2: 3.35627	Sterimol/B3: 4.54299
Sterimol/B4: 7.63656	Sterimol/L: 14.5887

Surface and Volume Properties
Accessible surface: 563.154	Positive charged surface: 352.441	Negative charged surface: 210.713	Volume: 313.75
Hydrophobic surface: 490.906	Hydrophilic surface: 72.248

Pharmacophoric Properties
Hydrogen bond donors: 0	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.