MMsINC Database Search


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MMsINC code: MMs02464794

Type: Neutral
Formula: C₁₄H₁₁N₃S₂

SMILES:

S1S\C(\N=C1Nc1ccccc1)=N\c1ccccc1

InChI:

InChI=1/C14H11N3S2/c1-3-7-11(8-4-1)15-13-17-14(19-18-13)16-12-9-5-2-6-10-12/h1-10H,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8151 kcal/mol

Physical Properties
Molecular Weight: 285.395 g/mol	logS: -6.34412	SlogP: 4.5372	Reactive groups: 1

Topological Properties
Globularity: 0.0137054	Sterimol/B1: 2.53603	Sterimol/B2: 2.96681	Sterimol/B3: 3.30539
Sterimol/B4: 4.64855	Sterimol/L: 16.71

Surface and Volume Properties
Accessible surface: 499.473	Positive charged surface: 246.066	Negative charged surface: 253.408	Volume: 256.25
Hydrophobic surface: 424.916	Hydrophilic surface: 74.557

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.