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MMsINC code: MMs01451671

Type: Neutral
Formula: C₁₇H₁₈N₂O₅S

SMILES:

S(C)c1ncccc1C(OCC(=O)Nc1cc(OC)c(OC)cc1)=O

InChI:

InChI=1/C17H18N2O5S/c1-22-13-7-6-11(9-14(13)23-2)19-15(20)10-24-17(21)12-5-4-8-18-16(12)25-3/h4-9H,10H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.938 kcal/mol

Physical Properties
Molecular Weight: 362.406 g/mol	logS: -3.93832	SlogP: 2.6162	Reactive groups: 0

Topological Properties
Globularity: 0.0195028	Sterimol/B1: 2.29473	Sterimol/B2: 2.53667	Sterimol/B3: 3.61667
Sterimol/B4: 7.43025	Sterimol/L: 18.8883

Surface and Volume Properties
Accessible surface: 634.209	Positive charged surface: 455.898	Negative charged surface: 178.311	Volume: 326.25
Hydrophobic surface: 499.118	Hydrophilic surface: 135.091

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.