MMsINC Database Search


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MMsINC code: MMs02544450

Type: Ionized
Formula: C₁₆H₁₆NO₄S-

SMILES:

s1c(cc(NC(OC(C)(C)C)=O)c1C(=O)[O-])-c1ccccc1

InChI:

InChI=1/C16H17NO4S/c1-16(2,3)21-15(20)17-11-9-12(22-13(11)14(18)19)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,17,20)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3903 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -5.07712	SlogP: 3.1256	Reactive groups: 0

Topological Properties
Globularity: 0.0472943	Sterimol/B1: 2.30453	Sterimol/B2: 3.15564	Sterimol/B3: 4.96717
Sterimol/B4: 7.99101	Sterimol/L: 16.4564

Surface and Volume Properties
Accessible surface: 562.227	Positive charged surface: 297.358	Negative charged surface: 264.869	Volume: 293.875
Hydrophobic surface: 400.124	Hydrophilic surface: 162.103

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02544449
OAKWOOD-ZINC02528632