MMsINC Database Search


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MMsINC code: MMs01445201

Type: Neutral
Formula: C₂₃H₂₃NO₈S

SMILES:

S(=O)(=O)(NCC(OCC(=O)c1cc(OC)c(OC)c(OC)c1)=O)c1cc2c(cc1)cccc
2

InChI:

InChI=1/C23H23NO8S/c1-29-20-11-17(12-21(30-2)23(20)31-3)19(25)14-32-22(26)13-24-33(27,28)18-9-8-15-6-4-5-7-16(15)10-18/h4-12,24H,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.249 kcal/mol

Physical Properties
Molecular Weight: 473.502 g/mol	logS: -5.7593	SlogP: 2.57	Reactive groups: 1

Topological Properties
Globularity: 0.0320454	Sterimol/B1: 2.2978	Sterimol/B2: 4.06168	Sterimol/B3: 4.4774
Sterimol/B4: 9.43406	Sterimol/L: 21.4389

Surface and Volume Properties
Accessible surface: 772.799	Positive charged surface: 497.578	Negative charged surface: 265.669	Volume: 417.5
Hydrophobic surface: 584.117	Hydrophilic surface: 188.682

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.