MMsINC Database Search


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MMsINC code: MMs00554510

Type: Neutral
Formula: C₁₀H₈N₂OS₂

SMILES:

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

InChI:

InChI=1/C10H8N2OS2/c1-12-9(13)8(15-10(12)14)6-7-4-2-3-5-11-7/h2-6H,1H3/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4697 kcal/mol

Physical Properties
Molecular Weight: 236.319 g/mol	logS: -3.13273	SlogP: 1.9126	Reactive groups: 0

Topological Properties
Globularity: 0.0170232	Sterimol/B1: 2.21385	Sterimol/B2: 2.72063	Sterimol/B3: 3.0743
Sterimol/B4: 5.86779	Sterimol/L: 13.7988

Surface and Volume Properties
Accessible surface: 415.827	Positive charged surface: 223.061	Negative charged surface: 192.766	Volume: 204.25
Hydrophobic surface: 266.808	Hydrophilic surface: 149.019

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.