MMsINC Database Search


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MMsINC code: MMs01795779

Type: Neutral
Formula: C₂₃H₂₅NO₆S

SMILES:

S(=O)(=O)(NC(C(Oc1cc2OC(=O)C=C(c2cc1)CCCC)=O)C)c1ccc(cc1)C

InChI:

InChI=1/C23H25NO6S/c1-4-5-6-17-13-22(25)30-21-14-18(9-12-20(17)21)29-23(26)16(3)24-31(27,28)19-10-7-15(2)8-11-19/h7-14,16,24H,4-6H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0803 kcal/mol

Physical Properties
Molecular Weight: 443.52 g/mol	logS: -7.42667	SlogP: 3.76002	Reactive groups: 0

Topological Properties
Globularity: 0.0441005	Sterimol/B1: 2.1336	Sterimol/B2: 3.31497	Sterimol/B3: 5.5722
Sterimol/B4: 8.50271	Sterimol/L: 21.7978

Surface and Volume Properties
Accessible surface: 728.973	Positive charged surface: 414.492	Negative charged surface: 314.481	Volume: 405.5
Hydrophobic surface: 515.057	Hydrophilic surface: 213.916

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.