MMsINC Database Search


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MMsINC code: MMs01403805

Type: Neutral
Formula: C₁₃H₁₇NO₅S

SMILES:

S(=O)(=O)(NC(C)C)c1cc(ccc1OC)\C=C\C(O)=O

InChI:

InChI=1/C13H17NO5S/c1-9(2)14-20(17,18)12-8-10(5-7-13(15)16)4-6-11(12)19-3/h4-9,14H,1-3H3,(H,15,16)/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3119 kcal/mol

Physical Properties
Molecular Weight: 299.347 g/mol	logS: -2.40288	SlogP: 1.4797	Reactive groups: 0

Topological Properties
Globularity: 0.0767065	Sterimol/B1: 3.02738	Sterimol/B2: 3.9451	Sterimol/B3: 4.96523
Sterimol/B4: 5.53394	Sterimol/L: 15.7131

Surface and Volume Properties
Accessible surface: 502.025	Positive charged surface: 285.577	Negative charged surface: 216.448	Volume: 264.75
Hydrophobic surface: 283.864	Hydrophilic surface: 218.161

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

Ions/Tautomers related molecules

MMs01403806
ENAMINE-ZINC03374961