MMsINC Database Search


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MMsINC code: MMs00985630

Type: Neutral
Formula: C₂₁H₂₂N₂O₅S

SMILES:

S(=O)(=O)(Cc1nc(oc1C)-c1cc(OC)ccc1)CC(=O)Nc1ccccc1C

InChI:

InChI=1/C21H22N2O5S/c1-14-7-4-5-10-18(14)22-20(24)13-29(25,26)12-19-15(2)28-21(23-19)16-8-6-9-17(11-16)27-3/h4-11H,12-13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9715 kcal/mol

Physical Properties
Molecular Weight: 414.482 g/mol	logS: -5.64339	SlogP: 3.78694	Reactive groups: 0

Topological Properties
Globularity: 0.0342361	Sterimol/B1: 2.99268	Sterimol/B2: 4.42846	Sterimol/B3: 4.68867
Sterimol/B4: 6.18098	Sterimol/L: 22.3203

Surface and Volume Properties
Accessible surface: 705.035	Positive charged surface: 439.462	Negative charged surface: 265.573	Volume: 381
Hydrophobic surface: 592.789	Hydrophilic surface: 112.246

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.