MMsINC Database Search


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MMsINC code: MMs00023520

Type: Neutral
Formula: C₁₀H₁₁NS

SMILES:

S=C=NC(CC)c1ccccc1

InChI:

InChI=1/C10H11NS/c1-2-10(11-8-12)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1263 kcal/mol

Physical Properties
Molecular Weight: 177.271 g/mol	logS: -3.04149	SlogP: 3.336	Reactive groups: 1

Topological Properties
Globularity: 0.207342	Sterimol/B1: 2.45798	Sterimol/B2: 2.93773	Sterimol/B3: 4.59572
Sterimol/B4: 6.25661	Sterimol/L: 10.9694

Surface and Volume Properties
Accessible surface: 390.038	Positive charged surface: 200.388	Negative charged surface: 189.65	Volume: 184.375
Hydrophobic surface: 266.963	Hydrophilic surface: 123.075

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.