MMsINC Database Search


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MMsINC code: MMs02110660

Type: Neutral
Formula: C₁₂H₁₅NO₄S

SMILES:

S(CC(=O)NCc1ccc(OC)cc1)CC(O)=O

InChI:

InChI=1/C12H15NO4S/c1-17-10-4-2-9(3-5-10)6-13-11(14)7-18-8-12(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)=54.5935 kcal/mol

Physical Properties
Molecular Weight: 269.321 g/mol	logS: -2.56911	SlogP: 1.3956	Reactive groups: 0

Topological Properties
Globularity: 0.0419886	Sterimol/B1: 2.38196	Sterimol/B2: 3.45294	Sterimol/B3: 3.60463
Sterimol/B4: 5.24088	Sterimol/L: 18.9741

Surface and Volume Properties
Accessible surface: 523.136	Positive charged surface: 347.507	Negative charged surface: 175.629	Volume: 247.875
Hydrophobic surface: 327.19	Hydrophilic surface: 195.946

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

MMs02110661
KEYORGANICS-ZINC02557490