MMsINC Database Search


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MMsINC code: MMs00118323

Type: Neutral
Formula: C₁₂H₁₁NS₂

SMILES:

s1cc(NC(=S)C)cc1-c1ccccc1

InChI:

InChI=1/C12H11NS2/c1-9(14)13-11-7-12(15-8-11)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)=79.6769 kcal/mol

Physical Properties
Molecular Weight: 233.359 g/mol	logS: -4.87822	SlogP: 4.1743	Reactive groups: 0

Topological Properties
Globularity: 0.0143389	Sterimol/B1: 2.56899	Sterimol/B2: 3.38318	Sterimol/B3: 3.49848
Sterimol/B4: 5.09142	Sterimol/L: 14.5689

Surface and Volume Properties
Accessible surface: 442.642	Positive charged surface: 203.345	Negative charged surface: 239.297	Volume: 221.5
Hydrophobic surface: 362.854	Hydrophilic surface: 79.788

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.