MMsINC Database Search


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MMsINC code: MMs02698601

Type: Neutral
Formula: C₁₃H₁₁NO₂S

SMILES:

S(C)c1ncccc1C(Oc1ccccc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1813 kcal/mol

Physical Properties
Molecular Weight: 245.302 g/mol	logS: -3.57346	SlogP: 3.0227	Reactive groups: 0

Topological Properties
Globularity: 0.0703798	Sterimol/B1: 2.56888	Sterimol/B2: 3.23017	Sterimol/B3: 3.89942
Sterimol/B4: 7.54602	Sterimol/L: 13.8252

Surface and Volume Properties
Accessible surface: 464.809	Positive charged surface: 275.929	Negative charged surface: 188.88	Volume: 229.5
Hydrophobic surface: 403.06	Hydrophilic surface: 61.749

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.