MMsINC Database Search


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MMsINC code: MMs02409075

Type: Neutral
Formula: C₁₃H₁₅NO₄S

SMILES:

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

InChI:

InChI=1/C13H15NO4S/c1-2-8-19(18)9-11(13(16)17)14-12(15)10-6-4-3-5-7-10/h2-7,11H,1,8-9H2,(H,14,15)(H,16,17)/t11-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.499 kcal/mol

Physical Properties
Molecular Weight: 281.332 g/mol	logS: -2.28373	SlogP: 0.8043	Reactive groups: 0

Topological Properties
Globularity: 0.0854988	Sterimol/B1: 2.43267	Sterimol/B2: 2.81526	Sterimol/B3: 4.18969
Sterimol/B4: 8.51201	Sterimol/L: 14.8136

Surface and Volume Properties
Accessible surface: 517.242	Positive charged surface: 290.543	Negative charged surface: 226.699	Volume: 257.25
Hydrophobic surface: 324.805	Hydrophilic surface: 192.437

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02409076
NCID-ZINC04806148