MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01783379

Type: Neutral
Formula: C₂₃H₂₅NO₆S

SMILES:

S(=O)(=O)(NC(CC)C(Oc1ccc2c(OC(=O)C(C)=C2C)c1C)=O)c1ccc(cc1)C

InChI:

InChI=1/C23H25NO6S/c1-6-19(24-31(27,28)17-9-7-13(2)8-10-17)23(26)29-20-12-11-18-14(3)15(4)22(25)30-21(18)16(20)5/h7-12,19,24H,6H2,1-5H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3919 kcal/mol

Physical Properties
Molecular Weight: 443.52 g/mol	logS: -6.2602	SlogP: 3.67834	Reactive groups: 0

Topological Properties
Globularity: 0.0763199	Sterimol/B1: 2.56529	Sterimol/B2: 2.66657	Sterimol/B3: 4.98579
Sterimol/B4: 11.0072	Sterimol/L: 16.5241

Surface and Volume Properties
Accessible surface: 678.76	Positive charged surface: 392.512	Negative charged surface: 286.248	Volume: 403.125
Hydrophobic surface: 521.301	Hydrophilic surface: 157.459

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.