MMsINC Database Search


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MMsINC code: MMs02424836

Type: Neutral
Formula: C₁₁H₉NOS

SMILES:

s1cc(c2c1cccc2)\C=C/C(=O)N

InChI:

InChI=1/C11H9NOS/c12-11(13)6-5-8-7-14-10-4-2-1-3-9(8)10/h1-7H,(H2,12,13)/b6-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.617 kcal/mol

Physical Properties
Molecular Weight: 203.265 g/mol	logS: -3.64325	SlogP: 2.3998	Reactive groups: 1

Topological Properties
Globularity: 0.0635668	Sterimol/B1: 2.41407	Sterimol/B2: 2.52821	Sterimol/B3: 3.46566
Sterimol/B4: 5.76918	Sterimol/L: 12.4129

Surface and Volume Properties
Accessible surface: 384.66	Positive charged surface: 196.978	Negative charged surface: 183.628	Volume: 187.625
Hydrophobic surface: 293.978	Hydrophilic surface: 90.682

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.