MMsINC Database Search


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MMsINC code: MMs00228855

Type: Neutral
Formula: C₁₄H₁₄N₆O₂S₂

SMILES:

s1nc2c(n1)cccc2S(=O)(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C14H14N6O2S2/c21-24(22,12-4-1-3-11-13(12)18-23-17-11)20-9-7-19(8-10-20)14-15-5-2-6-16-14/h1-6H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9111 kcal/mol

Physical Properties
Molecular Weight: 362.438 g/mol	logS: -3.18338	SlogP: 0.9922	Reactive groups: 0

Topological Properties
Globularity: 0.059771	Sterimol/B1: 2.49864	Sterimol/B2: 2.98452	Sterimol/B3: 4.49261
Sterimol/B4: 6.59372	Sterimol/L: 16.793

Surface and Volume Properties
Accessible surface: 544.062	Positive charged surface: 385.121	Negative charged surface: 158.941	Volume: 298.75
Hydrophobic surface: 362.542	Hydrophilic surface: 181.52

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.