MMsINC Database Search


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MMsINC code: MMs02160342

Type: Neutral
Formula: C₁₃H₁₁NOS₂

SMILES:

S1C(CC(=O)C=C1SCC#N)c1ccccc1

InChI:

InChI=1/C13H11NOS2/c14-6-7-16-13-9-11(15)8-12(17-13)10-4-2-1-3-5-10/h1-5,9,12H,7-8H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4464 kcal/mol

Physical Properties
Molecular Weight: 261.369 g/mol	logS: -4.70901	SlogP: 3.62738	Reactive groups: 1

Topological Properties
Globularity: 0.120949	Sterimol/B1: 3.57431	Sterimol/B2: 3.77079	Sterimol/B3: 3.95854
Sterimol/B4: 6.95071	Sterimol/L: 14.2858

Surface and Volume Properties
Accessible surface: 470.041	Positive charged surface: 229.643	Negative charged surface: 240.398	Volume: 238.625
Hydrophobic surface: 279.152	Hydrophilic surface: 190.889

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.