MMsINC Database Search


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MMsINC code: MMs02760444

Type: Neutral
Formula: C₂₂H₂₂N₂O₃S

SMILES:

S(=O)(=O)(CCN(C(=O)c1ccccc1)Cc1cccnc1)c1ccc(cc1)C

InChI:

InChI=1/C22H22N2O3S/c1-18-9-11-21(12-10-18)28(26,27)15-14-24(17-19-6-5-13-23-16-19)22(25)20-7-3-2-4-8-20/h2-13,16H,14-15,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.497 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -4.34373	SlogP: 3.77272	Reactive groups: 0

Topological Properties
Globularity: 0.0668254	Sterimol/B1: 2.6696	Sterimol/B2: 4.39721	Sterimol/B3: 5.16739
Sterimol/B4: 8.11635	Sterimol/L: 17.5817

Surface and Volume Properties
Accessible surface: 641.053	Positive charged surface: 371.772	Negative charged surface: 269.282	Volume: 371.625
Hydrophobic surface: 550.049	Hydrophilic surface: 91.004

Pharmacophoric Properties
Hydrogen bond donors: 0	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.