MMsINC Database Search


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MMsINC code: MMs02303739

Type: Neutral
Formula: C₁₃H₁₁NS

SMILES:

S(Cc1c2c(ccc1C)cccc2)C#N

InChI:

InChI=1/C13H11NS/c1-10-6-7-11-4-2-3-5-12(11)13(10)8-15-9-14/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7035 kcal/mol

Physical Properties
Molecular Weight: 213.304 g/mol	logS: -5.13545	SlogP: 4.1289	Reactive groups: 0

Topological Properties
Globularity: 0.0397677	Sterimol/B1: 2.30221	Sterimol/B2: 3.05686	Sterimol/B3: 3.58932
Sterimol/B4: 7.15157	Sterimol/L: 12.2639

Surface and Volume Properties
Accessible surface: 417.273	Positive charged surface: 206.322	Negative charged surface: 201.297	Volume: 214
Hydrophobic surface: 296.95	Hydrophilic surface: 120.323

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.