MMsINC Database Search


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MMsINC code: MMs00875832

Type: Neutral
Formula: C₂₂H₁₈N₂O₃S

SMILES:

S(=O)(=O)(Nc1oc(c(n1)-c1ccccc1)-c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C22H18N2O3S/c1-16-12-14-19(15-13-16)28(25,26)24-22-23-20(17-8-4-2-5-9-17)21(27-22)18-10-6-3-7-11-18/h2-15H,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8712 kcal/mol

Physical Properties
Molecular Weight: 390.463 g/mol	logS: -7.72727	SlogP: 5.11782	Reactive groups: 0

Topological Properties
Globularity: 0.176935	Sterimol/B1: 2.32061	Sterimol/B2: 4.8406	Sterimol/B3: 6.34854
Sterimol/B4: 7.20675	Sterimol/L: 15.5307

Surface and Volume Properties
Accessible surface: 631.374	Positive charged surface: 341.556	Negative charged surface: 289.818	Volume: 361
Hydrophobic surface: 520.841	Hydrophilic surface: 110.533

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.