MMsINC Database Search


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MMsINC code: MMs00985596

Type: Neutral
Formula: C₂₂H₂₂N₂O₄S

SMILES:

S(=O)(=O)(Cc1nc(oc1C)-c1ccc(cc1)C)CC(=O)N1CCc2c1cccc2

InChI:

InChI=1/C22H22N2O4S/c1-15-7-9-18(10-8-15)22-23-19(16(2)28-22)13-29(26,27)14-21(25)24-12-11-17-5-3-4-6-20(17)24/h3-10H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6677 kcal/mol

Physical Properties
Molecular Weight: 410.494 g/mol	logS: -5.98434	SlogP: 3.72891	Reactive groups: 0

Topological Properties
Globularity: 0.0602221	Sterimol/B1: 2.4459	Sterimol/B2: 4.43962	Sterimol/B3: 4.68978
Sterimol/B4: 7.62996	Sterimol/L: 21.0854

Surface and Volume Properties
Accessible surface: 689.664	Positive charged surface: 405.584	Negative charged surface: 284.08	Volume: 376.875
Hydrophobic surface: 586.944	Hydrophilic surface: 102.72

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.