MMsINC Database Search


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MMsINC code: MMs00870272

Type: Neutral
Formula: C₂₁H₂₃NO₆S

SMILES:

S(=O)(=O)(Nc1cc2c(oc(C)c2C(OCCOC)=O)cc1)c1ccc(cc1)CC

InChI:

InChI=1/C21H23NO6S/c1-4-15-5-8-17(9-6-15)29(24,25)22-16-7-10-19-18(13-16)20(14(2)28-19)21(23)27-12-11-26-3/h5-10,13,22H,4,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9758 kcal/mol

Physical Properties
Molecular Weight: 417.482 g/mol	logS: -6.31895	SlogP: 3.90759	Reactive groups: 0

Topological Properties
Globularity: 0.190735	Sterimol/B1: 2.44825	Sterimol/B2: 4.39153	Sterimol/B3: 6.52972
Sterimol/B4: 7.72991	Sterimol/L: 17.7518

Surface and Volume Properties
Accessible surface: 712.99	Positive charged surface: 448.637	Negative charged surface: 259.827	Volume: 382.875
Hydrophobic surface: 557.148	Hydrophilic surface: 155.842

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.