MMsINC Database Search


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MMsINC code: MMs00597713

Type: Neutral
Formula: C₁₂H₁₁NS₂

SMILES:

s1c(ccc1NC(=S)C)-c1ccccc1

InChI:

InChI=1/C12H11NS2/c1-9(14)13-12-8-7-11(15-12)10-5-3-2-4-6-10/h2-8H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.174 kcal/mol

Physical Properties
Molecular Weight: 233.359 g/mol	logS: -5.18948	SlogP: 4.1743	Reactive groups: 0

Topological Properties
Globularity: 0.00485896	Sterimol/B1: 2.44036	Sterimol/B2: 2.53227	Sterimol/B3: 3.61958
Sterimol/B4: 5.06319	Sterimol/L: 14.5385

Surface and Volume Properties
Accessible surface: 438.449	Positive charged surface: 217.46	Negative charged surface: 220.989	Volume: 217.25
Hydrophobic surface: 361.187	Hydrophilic surface: 77.262

Pharmacophoric Properties
Hydrogen bond donors: 1	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.