MMsINC Database Search


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MMsINC code: MMs00819859

Type: Neutral
Formula: C₁₄H₉NOS

SMILES:

s1cccc1C(=O)\C=C\c1ccc(cc1)C#N

InChI:

InChI=1/C14H9NOS/c15-10-12-5-3-11(4-6-12)7-8-13(16)14-2-1-9-17-14/h1-9H/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.926 kcal/mol

Physical Properties
Molecular Weight: 239.298 g/mol	logS: -4.12111	SlogP: 3.51588	Reactive groups: 1

Topological Properties
Globularity: 3.7174e-07	Sterimol/B1: 2.18467	Sterimol/B2: 2.18533	Sterimol/B3: 3.6276
Sterimol/B4: 4.36174	Sterimol/L: 16.5264

Surface and Volume Properties
Accessible surface: 464.608	Positive charged surface: 193.656	Negative charged surface: 270.952	Volume: 231.5
Hydrophobic surface: 347.951	Hydrophilic surface: 116.657

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.