MMsINC Database Search


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MMsINC code: MMs01376408

Type: Neutral
Formula: C₁₂H₁₅NO₄S

SMILES:

S(CC(=O)NCCOC)c1ccccc1C(O)=O

InChI:

InChI=1/C12H15NO4S/c1-17-7-6-13-11(14)8-18-10-5-3-2-4-9(10)12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6713 kcal/mol

Physical Properties
Molecular Weight: 269.321 g/mol	logS: -2.69089	SlogP: 1.2395	Reactive groups: 0

Topological Properties
Globularity: 0.0174988	Sterimol/B1: 2.38326	Sterimol/B2: 3.47299	Sterimol/B3: 3.65458
Sterimol/B4: 5.55011	Sterimol/L: 16.1442

Surface and Volume Properties
Accessible surface: 509.167	Positive charged surface: 352.192	Negative charged surface: 156.975	Volume: 245.25
Hydrophobic surface: 344.446	Hydrophilic surface: 164.721

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01376409
ENAMINE-ZINC03330569