MMsINC Database Search


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MMsINC code: MMs00526105

Type: Neutral
Formula: C₂₂H₂₂N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1C)c1cc(C(=O)Nc2ccccc2C)c(cc1)C

InChI:

InChI=1/C22H22N2O3S/c1-15-12-13-18(28(26,27)24-21-11-7-5-9-17(21)3)14-19(15)22(25)23-20-10-6-4-8-16(20)2/h4-14,24H,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.764 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -5.81157	SlogP: 4.66496	Reactive groups: 0

Topological Properties
Globularity: 0.139674	Sterimol/B1: 2.72465	Sterimol/B2: 3.29274	Sterimol/B3: 6.04843
Sterimol/B4: 7.86824	Sterimol/L: 16.9812

Surface and Volume Properties
Accessible surface: 645.342	Positive charged surface: 352.542	Negative charged surface: 292.799	Volume: 371.5
Hydrophobic surface: 552.54	Hydrophilic surface: 92.802

Pharmacophoric Properties
Hydrogen bond donors: 2	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.