MMsINC Database Search


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MMsINC code: MMs00186491

Type: Neutral
Formula: C₂₂H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)c1ccc(cc1)C(=O)Nc1cc(ccc1)C)C

InChI:

InChI=1/C22H22N2O3S/c1-17-7-6-10-20(15-17)23-22(25)19-11-13-21(14-12-19)24(28(2,26)27)16-18-8-4-3-5-9-18/h3-15H,16H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.363 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -5.51025	SlogP: 4.47992	Reactive groups: 0

Topological Properties
Globularity: 0.0505255	Sterimol/B1: 3.18947	Sterimol/B2: 3.67934	Sterimol/B3: 3.68689
Sterimol/B4: 7.24238	Sterimol/L: 18.2005

Surface and Volume Properties
Accessible surface: 645.086	Positive charged surface: 349.098	Negative charged surface: 295.988	Volume: 373.375
Hydrophobic surface: 537.322	Hydrophilic surface: 107.764

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.