MMsINC Database Search


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MMsINC code: MMs02141908

Type: Neutral
Formula: C₁₃H₁₁NO₃S

SMILES:

s1cccc1C(=O)Nc1cccc(C)c1C(O)=O

InChI:

InChI=1/C13H11NO3S/c1-8-4-2-5-9(11(8)13(16)17)14-12(15)10-6-3-7-18-10/h2-7H,1H3,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.36 kcal/mol

Physical Properties
Molecular Weight: 261.301 g/mol	logS: -3.60486	SlogP: 3.00702	Reactive groups: 0

Topological Properties
Globularity: 0.0274494	Sterimol/B1: 2.6195	Sterimol/B2: 3.12622	Sterimol/B3: 4.09439
Sterimol/B4: 5.67276	Sterimol/L: 14.33

Surface and Volume Properties
Accessible surface: 465.893	Positive charged surface: 217.954	Negative charged surface: 247.938	Volume: 232.875
Hydrophobic surface: 352.018	Hydrophilic surface: 113.875

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02141909
MAYBRIDGE-ZINC00151782