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MMsINC code: MMs02890998

Type: Neutral
Formula: C₁₆H₂₀N₂O₅S

SMILES:

S1CC(NC(OC(C)(C)C)=O)C(=O)N(c2c1cccc2)CC(O)=O

InChI:

InChI=1/C16H20N2O5S/c1-16(2,3)23-15(22)17-10-9-24-12-7-5-4-6-11(12)18(14(10)21)8-13(19)20/h4-7,10H,8-9H2,1-3H3,(H,17,22)(H,19,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4149 kcal/mol

Physical Properties
Molecular Weight: 352.411 g/mol	logS: -3.87808	SlogP: 2.1032	Reactive groups: 0

Topological Properties
Globularity: 0.180497	Sterimol/B1: 3.13526	Sterimol/B2: 4.64926	Sterimol/B3: 6.20407
Sterimol/B4: 6.26311	Sterimol/L: 13.9425

Surface and Volume Properties
Accessible surface: 577.711	Positive charged surface: 361.151	Negative charged surface: 216.56	Volume: 316.75
Hydrophobic surface: 342.345	Hydrophilic surface: 235.366

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02890999
PUBCHEM-ZINC02510794