MMsINC Database Search


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MMsINC code: MMs00787896

Type: Ionized
Formula: C₁₇H₂₀NO₅S-

SMILES:

S(C1CC(=O)N(CCCOC(C)C)C1=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C17H21NO5S/c1-11(2)23-9-5-8-18-15(19)10-14(16(18)20)24-13-7-4-3-6-12(13)17(21)22/h3-4,6-7,11,14H,5,8-10H2,1-2H3,(H,21,22)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9817 kcal/mol

Physical Properties
Molecular Weight: 350.415 g/mol	logS: -4.11961	SlogP: 1.0848	Reactive groups: 0

Topological Properties
Globularity: 0.0752303	Sterimol/B1: 3.9541	Sterimol/B2: 4.32342	Sterimol/B3: 5.14313
Sterimol/B4: 5.22637	Sterimol/L: 17.5945

Surface and Volume Properties
Accessible surface: 615.789	Positive charged surface: 361.119	Negative charged surface: 254.669	Volume: 324
Hydrophobic surface: 406.131	Hydrophilic surface: 209.658

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00787895
CHEMBRIDGE-ZINC04808492