MMsINC Database Search


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MMsINC code: MMs02747733

Type: Neutral
Formula: C₁₄H₁₃NS

SMILES:

S(\C=C(\c1ccccc1)/c1cccnc1)C

InChI:

InChI=1/C14H13NS/c1-16-11-14(12-6-3-2-4-7-12)13-8-5-9-15-10-13/h2-11H,1H3/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4649 kcal/mol

Physical Properties
Molecular Weight: 227.331 g/mol	logS: -3.14224	SlogP: 3.65109	Reactive groups: 0

Topological Properties
Globularity: 0.180498	Sterimol/B1: 1.969	Sterimol/B2: 3.36252	Sterimol/B3: 3.79545
Sterimol/B4: 8.94687	Sterimol/L: 11.6793

Surface and Volume Properties
Accessible surface: 459.142	Positive charged surface: 282.187	Negative charged surface: 176.955	Volume: 235
Hydrophobic surface: 417.003	Hydrophilic surface: 42.139

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.