MMsINC Database Search


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MMsINC code: MMs01657571

Type: Neutral
Formula: C₁₂H₉NO₂S

SMILES:

s1c2c(cc1C(OC(C#N)C)=O)cccc2

InChI:

InChI=1/C12H9NO2S/c1-8(7-13)15-12(14)11-6-9-4-2-3-5-10(9)16-11/h2-6,8H,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2607 kcal/mol

Physical Properties
Molecular Weight: 231.275 g/mol	logS: -4.12454	SlogP: 2.97018	Reactive groups: 0

Topological Properties
Globularity: 0.035741	Sterimol/B1: 2.11154	Sterimol/B2: 3.51559	Sterimol/B3: 4.35502
Sterimol/B4: 4.42016	Sterimol/L: 14.184

Surface and Volume Properties
Accessible surface: 450.456	Positive charged surface: 211.38	Negative charged surface: 233.413	Volume: 213
Hydrophobic surface: 316.548	Hydrophilic surface: 133.908

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.