MMsINC Database Search


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MMsINC code: MMs00496954

Type: Neutral
Formula: C₁₆H₁₂N₂O₂S

SMILES:

S1(=O)(=O)N(c2c3c(ccc2)cccc13)Cc1ncccc1

InChI:

InChI=1/C16H12N2O2S/c19-21(20)15-9-4-6-12-5-3-8-14(16(12)15)18(21)11-13-7-1-2-10-17-13/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2934 kcal/mol

Physical Properties
Molecular Weight: 296.35 g/mol	logS: -4.01736	SlogP: 3.2101	Reactive groups: 0

Topological Properties
Globularity: 0.129406	Sterimol/B1: 2.69471	Sterimol/B2: 3.75305	Sterimol/B3: 4.78511
Sterimol/B4: 5.98232	Sterimol/L: 13.0916

Surface and Volume Properties
Accessible surface: 483.426	Positive charged surface: 261.863	Negative charged surface: 210.876	Volume: 263.25
Hydrophobic surface: 409.292	Hydrophilic surface: 74.134

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.