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MMsINC code: MMs00917617

Type: Neutral
Formula: C₁₃H₁₇NO₅S

SMILES:

S(=O)(=O)(CCC(=O)NCC(O)=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C13H17NO5S/c1-9-3-4-11(7-10(9)2)20(18,19)6-5-12(15)14-8-13(16)17/h3-4,7H,5-6,8H2,1-2H3,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0591 kcal/mol

Physical Properties
Molecular Weight: 299.347 g/mol	logS: -2.52374	SlogP: 0.66804	Reactive groups: 0

Topological Properties
Globularity: 0.059027	Sterimol/B1: 2.38124	Sterimol/B2: 3.92983	Sterimol/B3: 4.4899
Sterimol/B4: 5.59119	Sterimol/L: 18.1732

Surface and Volume Properties
Accessible surface: 537.055	Positive charged surface: 306.721	Negative charged surface: 230.334	Volume: 264.25
Hydrophobic surface: 326.093	Hydrophilic surface: 210.962

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules

MMs00917618
CHEMDIV-ZINC03895839