MMsINC Database Search


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MMsINC code: MMs03754560

Type: Neutral
Formula: C₉H₁₁NO₄S

SMILES:

S(O)(=O)(=O)CCNC(=O)c1ccccc1

InChI:

InChI=1/C9H11NO4S/c11-9(8-4-2-1-3-5-8)10-6-7-15(12,13)14/h1-5H,6-7H2,(H,10,11)(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.7289 kcal/mol

Physical Properties
Molecular Weight: 229.256 g/mol	logS: -1.55156	SlogP: -0.2615	Reactive groups: 0

Topological Properties
Globularity: 0.019403	Sterimol/B1: 3.04603	Sterimol/B2: 3.04811	Sterimol/B3: 3.41252
Sterimol/B4: 4.52358	Sterimol/L: 14.6966

Surface and Volume Properties
Accessible surface: 425.255	Positive charged surface: 211.686	Negative charged surface: 213.569	Volume: 194.625
Hydrophobic surface: 257.821	Hydrophilic surface: 167.434

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03754561
PUBCHEM-ZINC06474629