MMsINC Database Search


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MMsINC code: MMs00827448

Type: Neutral
Formula: C₁₁H₁₀N₂OS₂

SMILES:

S1\C(=C/c2ncccc2)\C(=O)N(CC)C1=S

InChI:

InChI=1/C11H10N2OS2/c1-2-13-10(14)9(16-11(13)15)7-8-5-3-4-6-12-8/h3-7H,2H2,1H3/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3421 kcal/mol

Physical Properties
Molecular Weight: 250.346 g/mol	logS: -3.45994	SlogP: 2.3027	Reactive groups: 0

Topological Properties
Globularity: 0.03265	Sterimol/B1: 2.25451	Sterimol/B2: 2.59643	Sterimol/B3: 3.474
Sterimol/B4: 6.45902	Sterimol/L: 13.6418

Surface and Volume Properties
Accessible surface: 441.187	Positive charged surface: 229.845	Negative charged surface: 211.342	Volume: 221
Hydrophobic surface: 277.746	Hydrophilic surface: 163.441

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.