MMsINC Database Search


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MMsINC code: MMs02292660

Type: Neutral
Formula: C₁₉H₁₄NO₂S+

SMILES:

S(=O)(=O)(c1c2c(ccc1)c[n+]1c(c2)cccc1)c1ccccc1

InChI:

InChI=1/C19H14NO2S/c21-23(22,17-9-2-1-3-10-17)19-11-6-7-15-14-20-12-5-4-8-16(20)13-18(15)19/h1-14H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.707 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -5.27249	SlogP: 3.4113	Reactive groups: 0

Topological Properties
Globularity: 0.130775	Sterimol/B1: 2.34523	Sterimol/B2: 2.77553	Sterimol/B3: 5.72701
Sterimol/B4: 8.72585	Sterimol/L: 13.0446

Surface and Volume Properties
Accessible surface: 509.415	Positive charged surface: 264.851	Negative charged surface: 235.202	Volume: 292.75
Hydrophobic surface: 415.066	Hydrophilic surface: 94.349

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.