MMsINC Database Search


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MMsINC code: MMs02108256

Type: Neutral
Formula: C₁₈H₁₄N₄S₂

SMILES:

S(c1ccccc1)c1nc(SC)nc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C18H14N4S2/c1-23-18-20-16-15(12-19-22(16)13-8-4-2-5-9-13)17(21-18)24-14-10-6-3-7-11-14/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2643 kcal/mol

Physical Properties
Molecular Weight: 350.47 g/mol	logS: -7.83249	SlogP: 4.6886	Reactive groups: 0

Topological Properties
Globularity: 0.0488823	Sterimol/B1: 2.45233	Sterimol/B2: 3.54898	Sterimol/B3: 4.02563
Sterimol/B4: 7.67109	Sterimol/L: 16.9798

Surface and Volume Properties
Accessible surface: 566.229	Positive charged surface: 302.312	Negative charged surface: 258.041	Volume: 323.375
Hydrophobic surface: 456.093	Hydrophilic surface: 110.136

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.