MMsINC Database Search


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MMsINC code: MMs01495509

Type: Neutral
Formula: C₁₂H₁₃NO₅S

SMILES:

S(=O)(=O)(C)c1ccc(cc1)C(=O)NC1CCOC1=O

InChI:

InChI=1/C12H13NO5S/c1-19(16,17)9-4-2-8(3-5-9)11(14)13-10-6-7-18-12(10)15/h2-5,10H,6-7H2,1H3,(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2631 kcal/mol

Physical Properties
Molecular Weight: 283.304 g/mol	logS: -2.43048	SlogP: 0.1354	Reactive groups: 0

Topological Properties
Globularity: 0.0592785	Sterimol/B1: 2.79463	Sterimol/B2: 2.83735	Sterimol/B3: 4.23236
Sterimol/B4: 4.93719	Sterimol/L: 15.5079

Surface and Volume Properties
Accessible surface: 478.369	Positive charged surface: 259.605	Negative charged surface: 218.765	Volume: 238.875
Hydrophobic surface: 311.642	Hydrophilic surface: 166.727

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.