MMsINC Database Search


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MMsINC code: MMs02819165

Type: Neutral
Formula: C₁₈H₁₅NS

SMILES:

S(C)c1ccc(cc1)\C=C\c1c2c(ncc1)cccc2

InChI:

InChI=1/C18H15NS/c1-20-16-10-7-14(8-11-16)6-9-15-12-13-19-18-5-3-2-4-17(15)18/h2-13H,1H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2758 kcal/mol

Physical Properties
Molecular Weight: 277.391 g/mol	logS: -5.869	SlogP: 5.1271	Reactive groups: 0

Topological Properties
Globularity: 0.00281083	Sterimol/B1: 2.37318	Sterimol/B2: 2.3772	Sterimol/B3: 3.28832
Sterimol/B4: 6.69704	Sterimol/L: 16.6092

Surface and Volume Properties
Accessible surface: 523.854	Positive charged surface: 266.06	Negative charged surface: 252.105	Volume: 282.375
Hydrophobic surface: 459.13	Hydrophilic surface: 64.724

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.