MMsINC Database Search


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MMsINC code: MMs00048791

Type: Neutral
Formula: C₁₂H₁₁NS

SMILES:

S(c1ccc(N)cc1)c1ccccc1

InChI:

InChI=1/C12H11NS/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9425 kcal/mol

Physical Properties
Molecular Weight: 201.293 g/mol	logS: -3.95102	SlogP: 3.42	Reactive groups: 0

Topological Properties
Globularity: 0.107564	Sterimol/B1: 2.80684	Sterimol/B2: 3.4904	Sterimol/B3: 3.73318
Sterimol/B4: 5.51864	Sterimol/L: 13.1173

Surface and Volume Properties
Accessible surface: 407.326	Positive charged surface: 226.229	Negative charged surface: 181.097	Volume: 200.375
Hydrophobic surface: 312.331	Hydrophilic surface: 94.995

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.