MMsINC Database Search


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MMsINC code: MMs03544351

Type: Neutral
Formula: C₁₁H₉NS₂

SMILES:

S1C(=C\C(=C/N)\C1=S)c1ccccc1

InChI:

InChI=1/C11H9NS2/c12-7-9-6-10(14-11(9)13)8-4-2-1-3-5-8/h1-7H,12H2/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9684 kcal/mol

Physical Properties
Molecular Weight: 219.332 g/mol	logS: -4.08893	SlogP: 2.9443	Reactive groups: 0

Topological Properties
Globularity: 2.95779e-07	Sterimol/B1: 2.33155	Sterimol/B2: 2.33445	Sterimol/B3: 3.49681
Sterimol/B4: 5.81795	Sterimol/L: 12.5939

Surface and Volume Properties
Accessible surface: 418.876	Positive charged surface: 175.405	Negative charged surface: 243.471	Volume: 206.375
Hydrophobic surface: 248.463	Hydrophilic surface: 170.413

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.