MMsINC Database Search


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MMsINC code: MMs02362320

Type: Neutral
Formula: C₁₂H₁₅NO₃S

SMILES:

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

InChI:

InChI=1/C12H15NO3S/c1-2-9(11(13)14)17-10(12(15)16)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3,(H2,13,14)(H,15,16)/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6957 kcal/mol

Physical Properties
Molecular Weight: 253.322 g/mol	logS: -3.1537	SlogP: 1.9049	Reactive groups: 0

Topological Properties
Globularity: 0.143438	Sterimol/B1: 1.969	Sterimol/B2: 3.39847	Sterimol/B3: 4.08814
Sterimol/B4: 7.08809	Sterimol/L: 12.8095

Surface and Volume Properties
Accessible surface: 455.435	Positive charged surface: 275.242	Negative charged surface: 180.193	Volume: 233.375
Hydrophobic surface: 281.002	Hydrophilic surface: 174.433

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02362321
NCID-ZINC01751568