MMsINC Database Search


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MMsINC code: MMs00299915

Type: Neutral
Formula: C₁₃H₁₇NO₅S

SMILES:

S1(=O)(=O)CC(NC(Cc2ccc(O)cc2)C(O)=O)CC1

InChI:

InChI=1/C13H17NO5S/c15-11-3-1-9(2-4-11)7-12(13(16)17)14-10-5-6-20(18,19)8-10/h1-4,10,12,14-15H,5-8H2,(H,16,17)/t10-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5421 kcal/mol

Physical Properties
Molecular Weight: 299.347 g/mol	logS: -1.28252	SlogP: 0.16457	Reactive groups: 0

Topological Properties
Globularity: 0.17842	Sterimol/B1: 2.38782	Sterimol/B2: 5.32445	Sterimol/B3: 5.50287
Sterimol/B4: 6.27725	Sterimol/L: 12.7607

Surface and Volume Properties
Accessible surface: 493.075	Positive charged surface: 284.251	Negative charged surface: 208.824	Volume: 261
Hydrophobic surface: 274.64	Hydrophilic surface: 218.435

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.