MMsINC Database Search


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MMsINC code: MMs02588989

Type: Neutral
Formula: C₁₂H₁₁NO₃S

SMILES:

s1c(nc(C)c1C(O)=O)-c1ccccc1OC

InChI:

InChI=1/C12H11NO3S/c1-7-10(12(14)15)17-11(13-7)8-5-3-4-6-9(8)16-2/h3-6H,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7531 kcal/mol

Physical Properties
Molecular Weight: 249.29 g/mol	logS: -3.42626	SlogP: 2.82532	Reactive groups: 0

Topological Properties
Globularity: 0.0111251	Sterimol/B1: 2.37396	Sterimol/B2: 2.51273	Sterimol/B3: 3.07753
Sterimol/B4: 6.85237	Sterimol/L: 13.0404

Surface and Volume Properties
Accessible surface: 449.995	Positive charged surface: 282.735	Negative charged surface: 167.261	Volume: 222.375
Hydrophobic surface: 344.56	Hydrophilic surface: 105.435

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02588990
OTAVA-ZINC05175348