MMsINC Database Search


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MMsINC code: MMs00420088

Type: Neutral
Formula: C₁₃H₁₁NO₂S

SMILES:

s1cccc1/C(=N/OC(=O)c1ccccc1)/C

InChI:

InChI=1/C13H11NO2S/c1-10(12-8-5-9-17-12)14-16-13(15)11-6-3-2-4-7-11/h2-9H,1H3/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.626 kcal/mol

Physical Properties
Molecular Weight: 245.302 g/mol	logS: -3.79505	SlogP: 3.3291	Reactive groups: 0

Topological Properties
Globularity: 0.00680002	Sterimol/B1: 2.0811	Sterimol/B2: 2.40484	Sterimol/B3: 2.47267
Sterimol/B4: 7.14868	Sterimol/L: 13.383

Surface and Volume Properties
Accessible surface: 457.006	Positive charged surface: 209.604	Negative charged surface: 247.402	Volume: 228.25
Hydrophobic surface: 396.499	Hydrophilic surface: 60.507

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.