MMsINC Database Search


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MMsINC code: MMs01795344

Type: Neutral
Formula: C₂₃H₂₅NO₆S

SMILES:

S(=O)(=O)(NC(CC)C(Oc1c2c(OC(=O)C(C)=C2C)cc(c1)C)=O)c1ccc(cc1
)C

InChI:

InChI=1/C23H25NO6S/c1-6-18(24-31(27,28)17-9-7-13(2)8-10-17)23(26)30-20-12-14(3)11-19-21(20)15(4)16(5)22(25)29-19/h7-12,18,24H,6H2,1-5H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.414 kcal/mol

Physical Properties
Molecular Weight: 443.52 g/mol	logS: -6.57365	SlogP: 3.67834	Reactive groups: 0

Topological Properties
Globularity: 0.113446	Sterimol/B1: 2.16827	Sterimol/B2: 2.37331	Sterimol/B3: 5.44948
Sterimol/B4: 11.4128	Sterimol/L: 16.0262

Surface and Volume Properties
Accessible surface: 652.455	Positive charged surface: 367.987	Negative charged surface: 284.468	Volume: 403
Hydrophobic surface: 487.345	Hydrophilic surface: 165.11

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.