MMsINC Database Search


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MMsINC code: MMs01524208

Type: Neutral
Formula: C₂₃H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)c1ccc(cc1)C(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C23H22N2O4S/c1-3-25(21-10-5-4-6-11-21)30(28,29)22-14-12-18(13-15-22)23(27)24-20-9-7-8-19(16-20)17(2)26/h4-16H,3H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.658 kcal/mol

Physical Properties
Molecular Weight: 422.505 g/mol	logS: -5.73177	SlogP: 4.3567	Reactive groups: 0

Topological Properties
Globularity: 0.0603447	Sterimol/B1: 2.31707	Sterimol/B2: 2.95289	Sterimol/B3: 6.32512
Sterimol/B4: 7.22366	Sterimol/L: 18.6529

Surface and Volume Properties
Accessible surface: 678.124	Positive charged surface: 349.94	Negative charged surface: 328.184	Volume: 391.625
Hydrophobic surface: 526.429	Hydrophilic surface: 151.695

Pharmacophoric Properties
Hydrogen bond donors: 1	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.