MMsINC Database Search


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MMsINC code: MMs01241335

Type: Neutral
Formula: C₁₄H₉N₃OS₂

SMILES:

S1\C(=C/c2ncccc2)\C(=O)N(c2cccnc2)C1=S

InChI:

InChI=1/C14H9N3OS2/c18-13-12(8-10-4-1-2-7-16-10)20-14(19)17(13)11-5-3-6-15-9-11/h1-9H/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8846 kcal/mol

Physical Properties
Molecular Weight: 299.378 g/mol	logS: -3.69845	SlogP: 2.8824	Reactive groups: 0

Topological Properties
Globularity: 0.039593	Sterimol/B1: 3.12521	Sterimol/B2: 3.45322	Sterimol/B3: 3.7943
Sterimol/B4: 6.12728	Sterimol/L: 16.2549

Surface and Volume Properties
Accessible surface: 500.182	Positive charged surface: 268.837	Negative charged surface: 231.344	Volume: 260
Hydrophobic surface: 346.961	Hydrophilic surface: 153.221

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.