MMsINC Database Search


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MMsINC code: MMs00671125

Type: Neutral
Formula: C₂₂H₂₂N₂O₃S

SMILES:

S(Cc1ccc(cc1)C)CC(=O)Nc1ccccc1C(=O)NCc1occc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2616 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -6.48627	SlogP: 4.92272	Reactive groups: 0

Topological Properties
Globularity: 0.0274959	Sterimol/B1: 2.66639	Sterimol/B2: 3.83455	Sterimol/B3: 4.41234
Sterimol/B4: 6.78227	Sterimol/L: 23.2041

Surface and Volume Properties
Accessible surface: 719.421	Positive charged surface: 412.36	Negative charged surface: 307.061	Volume: 380.875
Hydrophobic surface: 602.358	Hydrophilic surface: 117.063

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.