MMsINC Database Search


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MMsINC code: MMs00676705

Type: Neutral
Formula: C₉H₈N₂OS₂

SMILES:

S1\C(=C/c2n(ccc2)C)\C(=O)NC1=S

InChI:

InChI=1/C9H8N2OS2/c1-11-4-2-3-6(11)5-7-8(12)10-9(13)14-7/h2-5H,1H3,(H,10,12,13)/b7-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3089 kcal/mol

Physical Properties
Molecular Weight: 224.308 g/mol	logS: -2.83409	SlogP: 1.8731	Reactive groups: 0

Topological Properties
Globularity: 0.0116208	Sterimol/B1: 2.47998	Sterimol/B2: 2.51697	Sterimol/B3: 2.61449
Sterimol/B4: 6.07268	Sterimol/L: 12.9236

Surface and Volume Properties
Accessible surface: 401.034	Positive charged surface: 187.137	Negative charged surface: 213.898	Volume: 192.25
Hydrophobic surface: 193.17	Hydrophilic surface: 207.864

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.