MMsINC Database Search


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MMsINC code: MMs00669635

Type: Neutral
Formula: C₁₉H₁₇NO₅S

SMILES:

S1\C(=C\c2c3c(ccc2OC)cccc3)\C(=O)N(CC(OCC)=O)C1=O

InChI:

InChI=1/C19H17NO5S/c1-3-25-17(21)11-20-18(22)16(26-19(20)23)10-14-13-7-5-4-6-12(13)8-9-15(14)24-2/h4-10H,3,11H2,1-2H3/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2253 kcal/mol

Physical Properties
Molecular Weight: 371.413 g/mol	logS: -5.64831	SlogP: 3.4478	Reactive groups: 1

Topological Properties
Globularity: 0.0369046	Sterimol/B1: 3.01754	Sterimol/B2: 4.02537	Sterimol/B3: 4.83706
Sterimol/B4: 7.09868	Sterimol/L: 17.5745

Surface and Volume Properties
Accessible surface: 609.814	Positive charged surface: 368.948	Negative charged surface: 231.796	Volume: 333.625
Hydrophobic surface: 444.397	Hydrophilic surface: 165.417

Pharmacophoric Properties
Hydrogen bond donors: 0	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.