ACROSORGANICS-ZINC00156304

MMsINC code: MMs00005400

• Type: Neutral
• Formula: C₇H₈N₄S+2
• SMILES: S=C(n1cc[nH+]c1)n1cc[nH+]c1
• InChI: InChI=1/C7H6N4S/c12-7(10-3-1-8-5-10)11-4-2-9-6-11/h1-6H/p+2

Potential Energy
Epot(MMFF94)=41.7301 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 180.235 g/mol
• logS: -1.82345
• SlogP: -0.4009
• Reactive groups: 0

Topological Properties

• Globularity: 0.0674869
• Sterimol/B1: 2.5265
• Sterimol/B2: 2.86493
• Sterimol/B3: 3.13691
• Sterimol/B4: 5.25321
• Sterimol/L: 11.7533

Surface and Volume Properties

• Accessible surface: 356.364
• Positive charged surface: 294.106
• Negative charged surface: 62.2583
• Volume: 164
• Hydrophobic surface: 103.493
• Hydrophilic surface: 252.871

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 4
• 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