MMsINC Database Search


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MMsINC code: MMs03516962

Type: Neutral
Formula: C₂₂H₁₈N₂O₃S

SMILES:

S(=O)(=O)(Nc1ncccc1OCc1ccccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H18N2O3S/c25-28(26,20-13-12-18-9-4-5-10-19(18)15-20)24-22-21(11-6-14-23-22)27-16-17-7-2-1-3-8-17/h1-15H,16H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3819 kcal/mol

Physical Properties
Molecular Weight: 390.463 g/mol	logS: -5.796	SlogP: 4.881	Reactive groups: 0

Topological Properties
Globularity: 0.0964517	Sterimol/B1: 3.25158	Sterimol/B2: 3.36035	Sterimol/B3: 5.50515
Sterimol/B4: 7.46192	Sterimol/L: 17.6865

Surface and Volume Properties
Accessible surface: 637.088	Positive charged surface: 338.189	Negative charged surface: 289.446	Volume: 357.375
Hydrophobic surface: 546.096	Hydrophilic surface: 90.992

Pharmacophoric Properties
Hydrogen bond donors: 1	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.