MMsINC Database Search


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MMsINC code: MMs02314284

Type: Neutral
Formula: C₁₄H₁₄N₈O₂S₂

SMILES:

S(SCCN1C=Nc2nc[nH]c2C1=O)CCN1C=Nc2nc[nH]c2C1=O

InChI:

InChI=1/C14H14N8O2S2/c23-13-9-11(17-5-15-9)19-7-21(13)1-3-25-26-4-2-22-8-20-12-10(14(22)24)16-6-18-12/h5-8H,1-4H2,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.2237 kcal/mol

Physical Properties
Molecular Weight: 390.452 g/mol	logS: -4.60542	SlogP: 1.4456	Reactive groups: 1

Topological Properties
Globularity: 0.0436065	Sterimol/B1: 2.15753	Sterimol/B2: 3.44493	Sterimol/B3: 3.66051
Sterimol/B4: 6.57802	Sterimol/L: 19.7651

Surface and Volume Properties
Accessible surface: 605.837	Positive charged surface: 397.958	Negative charged surface: 207.88	Volume: 323.5
Hydrophobic surface: 255.614	Hydrophilic surface: 350.223

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	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.