MMsINC Database Search


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MMsINC code: MMs01827223

Type: Neutral
Formula: C₁₁H₁₃NO₄S

SMILES:

S(O)(=O)(=O)CC(NC(=O)C=C)c1ccccc1

InChI:

InChI=1/C11H13NO4S/c1-2-11(13)12-10(8-17(14,15)16)9-6-4-3-5-7-9/h2-7,10H,1,8H2,(H,12,13)(H,14,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8993 kcal/mol

Physical Properties
Molecular Weight: 255.294 g/mol	logS: -2.04779	SlogP: 0.4475	Reactive groups: 0

Topological Properties
Globularity: 0.133309	Sterimol/B1: 2.32147	Sterimol/B2: 3.0089	Sterimol/B3: 3.8716
Sterimol/B4: 7.25948	Sterimol/L: 12.8923

Surface and Volume Properties
Accessible surface: 449.177	Positive charged surface: 229.486	Negative charged surface: 219.691	Volume: 221.25
Hydrophobic surface: 288.89	Hydrophilic surface: 160.287

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01827224
IBS-ZINC02299741