OTAVA-ZINC02846193

MMsINC code: MMs02580159

• Type: Neutral
• Formula: C₁₀H₁₂N₆O₃S₂
• SMILES: S(CC(=O)Nc1ccc(S(=O)(=O)N)cc1)c1nc([nH]n1)N
• InChI: InChI=1/C10H12N6O3S2/c11-9-14-10(16-15-9)20-5-8(17)13-6-1-3-7(4-2-6)21(12,18)19/h1-4H,5H2,(H,13,17)(H2,12,18,19)(H3,11,14,15,16)

Potential Energy
Epot(MMFF94)=29.1708 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 328.377 g/mol
• logS: -4.15218
• SlogP: -0.2349
• Reactive groups: 0

Topological Properties

• Globularity: 0.0166048
• Sterimol/B1: 2.91553
• Sterimol/B2: 3.04289
• Sterimol/B3: 3.2907
• Sterimol/B4: 4.78345
• Sterimol/L: 19.236

Surface and Volume Properties

• Accessible surface: 540.385
• Positive charged surface: 307.414
• Negative charged surface: 232.971
• Volume: 258.875
• Hydrophobic surface: 163.949
• Hydrophilic surface: 376.436

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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