MMsINC Database Search


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MMsINC code: MMs02791924

Type: Neutral
Formula: C₁₅H₁₃NS

SMILES:

SCCc1cc(ccc1)-c1cc(ccc1)C#N

InChI:

InChI=1/C15H13NS/c16-11-13-4-2-6-15(10-13)14-5-1-3-12(9-14)7-8-17/h1-6,9-10,17H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4732 kcal/mol

Physical Properties
Molecular Weight: 239.342 g/mol	logS: -5.18568	SlogP: 3.69755	Reactive groups: 1

Topological Properties
Globularity: 0.0353688	Sterimol/B1: 2.55457	Sterimol/B2: 2.76259	Sterimol/B3: 2.89433
Sterimol/B4: 7.27805	Sterimol/L: 15.7228

Surface and Volume Properties
Accessible surface: 485.42	Positive charged surface: 236.048	Negative charged surface: 238.3	Volume: 243.875
Hydrophobic surface: 350.321	Hydrophilic surface: 135.099

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.