MMsINC Database Search


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MMsINC code: MMs01795240

Type: Neutral
Formula: C₂₃H₂₅NO₆S

SMILES:

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

InChI:

InChI=1/C23H25NO6S/c1-5-6-20(24-31(27,28)18-10-7-14(2)8-11-18)23(26)29-17-9-12-19-15(3)16(4)22(25)30-21(19)13-17/h7-13,20,24H,5-6H2,1-4H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1247 kcal/mol

Physical Properties
Molecular Weight: 443.52 g/mol	logS: -6.61495	SlogP: 3.76002	Reactive groups: 0

Topological Properties
Globularity: 0.0604405	Sterimol/B1: 1.969	Sterimol/B2: 3.22992	Sterimol/B3: 4.71248
Sterimol/B4: 12.4177	Sterimol/L: 16.5898

Surface and Volume Properties
Accessible surface: 703.166	Positive charged surface: 406.64	Negative charged surface: 296.526	Volume: 404.5
Hydrophobic surface: 534.161	Hydrophilic surface: 169.005

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.