MMsINC Database Search


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MMsINC code: MMs02380456

Type: Neutral
Formula: C₁₁H₁₃NO₄S

SMILES:

S(=O)(=O)(CC(=O)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C11H13NO4S/c1-8(13)7-17(15,16)11-5-3-10(4-6-11)12-9(2)14/h3-6H,7H2,1-2H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3209 kcal/mol

Physical Properties
Molecular Weight: 255.294 g/mol	logS: -2.07373	SlogP: 1.0077	Reactive groups: 1

Topological Properties
Globularity: 0.0600545	Sterimol/B1: 2.14239	Sterimol/B2: 3.07965	Sterimol/B3: 4.30024
Sterimol/B4: 4.90855	Sterimol/L: 16.0505

Surface and Volume Properties
Accessible surface: 470.93	Positive charged surface: 256.806	Negative charged surface: 214.124	Volume: 224
Hydrophobic surface: 328.421	Hydrophilic surface: 142.509

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.