MMsINC Database Search


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MMsINC code: MMs00881313

Type: Neutral
Formula: C₁₉H₁₆N₂O₃S

SMILES:

S1(=O)(=O)N(c2c3c(ccc2)cccc13)CC(=O)CNc1ccccc1

InChI:

InChI=1/C19H16N2O3S/c22-16(12-20-15-8-2-1-3-9-15)13-21-17-10-4-6-14-7-5-11-18(19(14)17)25(21,23)24/h1-11,20H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.943 kcal/mol

Physical Properties
Molecular Weight: 352.414 g/mol	logS: -5.27683	SlogP: 3.0297	Reactive groups: 1

Topological Properties
Globularity: 0.0698762	Sterimol/B1: 3.69711	Sterimol/B2: 4.032	Sterimol/B3: 4.86425
Sterimol/B4: 5.00839	Sterimol/L: 18.1914

Surface and Volume Properties
Accessible surface: 579.452	Positive charged surface: 295.329	Negative charged surface: 274.19	Volume: 314.875
Hydrophobic surface: 469.046	Hydrophilic surface: 110.406

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.