MMsINC Database Search


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MMsINC code: MMs02992897

Type: Neutral
Formula: C₂₂H₂₆NO₆PS

SMILES:

S(=O)(=O)(NC1(P(OC(C)C)(OC(C)C)=O)C=CC(=O)c2c1cccc2)c1ccccc1

InChI:

InChI=1/C22H26NO6PS/c1-16(2)28-30(25,29-17(3)4)22(23-31(26,27)18-10-6-5-7-11-18)15-14-21(24)19-12-8-9-13-20(19)22/h5-17,23H,1-4H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.917 kcal/mol

Physical Properties
Molecular Weight: 463.491 g/mol	logS: -5.33597	SlogP: 3.8548	Reactive groups: 1

Topological Properties
Globularity: 0.210141	Sterimol/B1: 2.17662	Sterimol/B2: 3.57206	Sterimol/B3: 6.50934
Sterimol/B4: 11.2159	Sterimol/L: 15.242

Surface and Volume Properties
Accessible surface: 643.208	Positive charged surface: 368.999	Negative charged surface: 274.209	Volume: 413.5
Hydrophobic surface: 462.398	Hydrophilic surface: 180.81

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.