CHEMDIV-ZINC02769138

MMsINC code: MMs00887835

• Type: Neutral
• Formula: C₁₂H₁₄N₆O₃S₂
• SMILES: S(CC(=O)Nc1ccc(S(=O)(=O)N)cc1)c1nc(N)cc(n1)N
• InChI: InChI=1/C12H14N6O3S2/c13-9-5-10(14)18-12(17-9)22-6-11(19)16-7-1-3-8(4-2-7)23(15,20)21/h1-5H,6H2,(H,16,19)(H2,15,20,21)(H4,13,14,17,18)

Potential Energy
Epot(MMFF94)=2.04279 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.415 g/mol
• logS: -4.1982
• SlogP: 0.0192
• Reactive groups: 0

Topological Properties

• Globularity: 0.0173063
• Sterimol/B1: 2.76398
• Sterimol/B2: 3.4352
• Sterimol/B3: 3.46338
• Sterimol/B4: 5.14338
• Sterimol/L: 19.2476

Surface and Volume Properties

• Accessible surface: 581.942
• Positive charged surface: 340.747
• Negative charged surface: 241.195
• Volume: 289.25
• Hydrophobic surface: 190.389
• Hydrophilic surface: 391.553

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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