MMsINC Database Search


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MMsINC code: MMs00728021

Type: Neutral
Formula: C₂₀H₂₁NO₆S

SMILES:

S(Cc1ccc(OC)cc1)CC(=O)Nc1cc(ccc1C(OC)=O)C(OC)=O

InChI:

InChI=1/C20H21NO6S/c1-25-15-7-4-13(5-8-15)11-28-12-18(22)21-17-10-14(19(23)26-2)6-9-16(17)20(24)27-3/h4-10H,11-12H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.674 kcal/mol

Physical Properties
Molecular Weight: 403.455 g/mol	logS: -5.16059	SlogP: 3.4067	Reactive groups: 0

Topological Properties
Globularity: 0.0361842	Sterimol/B1: 2.28397	Sterimol/B2: 5.36571	Sterimol/B3: 6.29463
Sterimol/B4: 7.60984	Sterimol/L: 19.1315

Surface and Volume Properties
Accessible surface: 717.512	Positive charged surface: 509.203	Negative charged surface: 208.309	Volume: 370.25
Hydrophobic surface: 569.415	Hydrophilic surface: 148.097

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1

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Ions/Tautomers related molecules: no related molecules available.