MMsINC Database Search


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MMsINC code: MMs01795427

Type: Neutral
Formula: C₂₃H₂₅NO₆S

SMILES:

S(=O)(=O)(NC(C(Oc1c2c(OC(=O)C=C2CCC)cc(c1)C)=O)C)c1ccc(cc1)C

InChI:

InChI=1/C23H25NO6S/c1-5-6-17-13-21(25)29-19-11-15(3)12-20(22(17)19)30-23(26)16(4)24-31(27,28)18-9-7-14(2)8-10-18/h7-13,16,24H,5-6H2,1-4H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.756 kcal/mol

Physical Properties
Molecular Weight: 443.52 g/mol	logS: -7.38537	SlogP: 3.67834	Reactive groups: 0

Topological Properties
Globularity: 0.225475	Sterimol/B1: 3.36852	Sterimol/B2: 3.92737	Sterimol/B3: 6.19059
Sterimol/B4: 7.68806	Sterimol/L: 14.8766

Surface and Volume Properties
Accessible surface: 661.374	Positive charged surface: 361.155	Negative charged surface: 300.219	Volume: 403.125
Hydrophobic surface: 476.004	Hydrophilic surface: 185.37

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.