MMsINC Database Search


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MMsINC code: MMs03448470

Type: Neutral
Formula: C₁₄H₁₄N₄OS₂

SMILES:

S(C)c1nc(SC(C)c2ncc3occc3c2)nc(N)c1

InChI:

InChI=1/C14H14N4OS2/c1-8(10-5-9-3-4-19-11(9)7-16-10)21-14-17-12(15)6-13(18-14)20-2/h3-8H,1-2H3,(H2,15,17,18)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8078 kcal/mol

Physical Properties
Molecular Weight: 318.425 g/mol	logS: -5.7109	SlogP: 3.8707	Reactive groups: 0

Topological Properties
Globularity: 0.0236229	Sterimol/B1: 2.40488	Sterimol/B2: 3.1101	Sterimol/B3: 3.60449
Sterimol/B4: 7.4946	Sterimol/L: 16.12

Surface and Volume Properties
Accessible surface: 541.62	Positive charged surface: 311.84	Negative charged surface: 224.008	Volume: 284.625
Hydrophobic surface: 345.017	Hydrophilic surface: 196.603

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.