MMsINC Database Search


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MMsINC code: MMs02362316

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)=55.2313 kcal/mol

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

Topological Properties
Globularity: 0.159962	Sterimol/B1: 2.04393	Sterimol/B2: 2.26714	Sterimol/B3: 5.53388
Sterimol/B4: 6.55811	Sterimol/L: 12.8068

Surface and Volume Properties
Accessible surface: 464.955	Positive charged surface: 272.824	Negative charged surface: 192.131	Volume: 235.375
Hydrophobic surface: 270.049	Hydrophilic surface: 194.906

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

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Ions/Tautomers related molecules

MMs02362317
NCID-ZINC01751565