MMsINC Database Search


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MMsINC code: MMs00273658

Type: Neutral
Formula: C₁₉H₁₉N₃O₂S

SMILES:

S(=O)(=O)(CCc1nc2c(n1CCC#N)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C19H19N3O2S/c1-15-7-9-16(10-8-15)25(23,24)14-11-19-21-17-5-2-3-6-18(17)22(19)13-4-12-20/h2-3,5-10H,4,11,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6985 kcal/mol

Physical Properties
Molecular Weight: 353.446 g/mol	logS: -4.23368	SlogP: 3.54117	Reactive groups: 0

Topological Properties
Globularity: 0.11858	Sterimol/B1: 2.21739	Sterimol/B2: 4.59801	Sterimol/B3: 6.57475
Sterimol/B4: 7.13203	Sterimol/L: 16.967

Surface and Volume Properties
Accessible surface: 610.699	Positive charged surface: 326.075	Negative charged surface: 284.624	Volume: 334.75
Hydrophobic surface: 456.095	Hydrophilic surface: 154.604

Pharmacophoric Properties
Hydrogen bond donors: 0	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.