MMsINC Database Search


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MMsINC code: MMs02739147

Type: Neutral
Formula: C₂₃H₂₂N₂O₆S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(OC)=O)c1ccc(Oc2ccccc2)cc1)C

InChI:

InChI=1/C23H22N2O6S/c1-30-23(27)20-10-6-7-11-21(20)24-22(26)16-25(32(2,28)29)17-12-14-19(15-13-17)31-18-8-4-3-5-9-18/h3-15H,16H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.02 kcal/mol

Physical Properties
Molecular Weight: 454.503 g/mol	logS: -5.45931	SlogP: 3.6702	Reactive groups: 0

Topological Properties
Globularity: 0.137885	Sterimol/B1: 2.19292	Sterimol/B2: 4.16453	Sterimol/B3: 5.86231
Sterimol/B4: 9.8187	Sterimol/L: 18.3704

Surface and Volume Properties
Accessible surface: 719.286	Positive charged surface: 412.557	Negative charged surface: 306.729	Volume: 407.625
Hydrophobic surface: 598.982	Hydrophilic surface: 120.304

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.