MMsINC Database Search


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MMsINC code: MMs02677095

Type: Neutral
Formula: C₂₀H₁₆N₂O₂S

SMILES:

S(=O)(=O)(Nc1nc2c(c3c1cccc3)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C20H16N2O2S/c1-14-10-12-15(13-11-14)25(23,24)22-20-18-8-3-2-6-16(18)17-7-4-5-9-19(17)21-20/h2-13H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6964 kcal/mol

Physical Properties
Molecular Weight: 348.426 g/mol	logS: -6.29832	SlogP: 4.49722	Reactive groups: 0

Topological Properties
Globularity: 0.144805	Sterimol/B1: 2.3785	Sterimol/B2: 5.18316	Sterimol/B3: 6.04949
Sterimol/B4: 6.59113	Sterimol/L: 14.467

Surface and Volume Properties
Accessible surface: 548.864	Positive charged surface: 265.751	Negative charged surface: 268.828	Volume: 319
Hydrophobic surface: 461.919	Hydrophilic surface: 86.945

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.