MMsINC Database Search


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MMsINC code: MMs00140917

Type: Neutral
Formula: C₁₄H₁₄N₄S₂

SMILES:

s1c(-c2nc(sc2)Nc2ncc(cc2)C)c(nc1C)C

InChI:

InChI=1/C14H14N4S2/c1-8-4-5-12(15-6-8)18-14-17-11(7-19-14)13-9(2)16-10(3)20-13/h4-7H,1-3H3,(H,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2696 kcal/mol

Physical Properties
Molecular Weight: 302.426 g/mol	logS: -3.22945	SlogP: 4.33046	Reactive groups: 0

Topological Properties
Globularity: 0.0068571	Sterimol/B1: 2.49366	Sterimol/B2: 2.51159	Sterimol/B3: 3.41115
Sterimol/B4: 5.18556	Sterimol/L: 17.9982

Surface and Volume Properties
Accessible surface: 544.876	Positive charged surface: 326.267	Negative charged surface: 218.609	Volume: 276.125
Hydrophobic surface: 480.309	Hydrophilic surface: 64.567

Pharmacophoric Properties
Hydrogen bond donors: 1	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.