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MMsINC code: MMs01117309

Type: Ionized
Formula: C₁₅H₁₉N₂O₅S-

SMILES:

S1C(C)(C)C(NC1NC(=O)c1c(OC)cccc1OC)C(=O)[O-]

InChI:

InChI=1/C15H20N2O5S/c1-15(2)11(13(19)20)16-14(23-15)17-12(18)10-8(21-3)6-5-7-9(10)22-4/h5-7,11,14,16H,1-4H3,(H,17,18)(H,19,20)/p-1/t11-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2209 kcal/mol

Physical Properties
Molecular Weight: 339.392 g/mol	logS: -2.88663	SlogP: -0.0493	Reactive groups: 0

Topological Properties
Globularity: 0.0832398	Sterimol/B1: 3.92332	Sterimol/B2: 4.03848	Sterimol/B3: 4.52348
Sterimol/B4: 6.10154	Sterimol/L: 14.2471

Surface and Volume Properties
Accessible surface: 535.782	Positive charged surface: 343.253	Negative charged surface: 192.529	Volume: 305.375
Hydrophobic surface: 355.294	Hydrophilic surface: 180.488

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs01117308
CHEMSTAR-ZINC04553411