MMsINC Database Search


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MMsINC code: MMs00119641

Type: Neutral
Formula: C₁₂H₁₁N₃OS₂

SMILES:

s1cccc1C(=O)NC(=S)Nc1nc(ccc1)C

InChI:

InChI=1/C12H11N3OS2/c1-8-4-2-6-10(13-8)14-12(17)15-11(16)9-5-3-7-18-9/h2-7H,1H3,(H2,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6079 kcal/mol

Physical Properties
Molecular Weight: 277.372 g/mol	logS: -3.99154	SlogP: 2.57832	Reactive groups: 0

Topological Properties
Globularity: 0.0036474	Sterimol/B1: 2.07912	Sterimol/B2: 2.22667	Sterimol/B3: 2.51272
Sterimol/B4: 6.59243	Sterimol/L: 15.7573

Surface and Volume Properties
Accessible surface: 485.073	Positive charged surface: 243.24	Negative charged surface: 241.833	Volume: 242.875
Hydrophobic surface: 367.555	Hydrophilic surface: 117.518

Pharmacophoric Properties
Hydrogen bond donors: 2	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.