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MMsINC code: MMs01998314

Type: Neutral
Formula: C₁₆H₁₈N₂O₅S

SMILES:

S1C(C)C(=O)N(CC(=O)Nc2cc3OCCOc3cc2)C(=O)C1C

InChI:

InChI=1/C16H18N2O5S/c1-9-15(20)18(16(21)10(2)24-9)8-14(19)17-11-3-4-12-13(7-11)23-6-5-22-12/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,17,19)/t9-,10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.292 kcal/mol

Physical Properties
Molecular Weight: 350.395 g/mol	logS: -4.0856	SlogP: 1.2753	Reactive groups: 0

Topological Properties
Globularity: 0.0898405	Sterimol/B1: 2.19428	Sterimol/B2: 2.3895	Sterimol/B3: 5.4474
Sterimol/B4: 7.56458	Sterimol/L: 15.9074

Surface and Volume Properties
Accessible surface: 576.719	Positive charged surface: 392.549	Negative charged surface: 184.17	Volume: 305.375
Hydrophobic surface: 400.659	Hydrophilic surface: 176.06

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.