PUBCHEM-ZINC03873938

MMsINC code: MMs03082122

• Type: Neutral
• Formula: C₂₄H₃₄N₈O₄S₂
• SMILES: S(S\C(=C(/N(Cc1cnc(nc1N)C)C=O)\C)\CCO)\C(=C(/N(Cc1cnc(nc1N)C)C=O)\C)\CCO
• InChI: InChI=1/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30)/b21-15+,22-16+

Potential Energy
Epot(MMFF94)=299.073 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 562.72 g/mol
• logS: -3.64964
• SlogP: 2.80684
• Reactive groups: 1

Topological Properties

• Globularity: 0.104709
• Sterimol/B1: 2.32253
• Sterimol/B2: 4.73462
• Sterimol/B3: 4.99614
• Sterimol/B4: 9.00266
• Sterimol/L: 19.6146

Surface and Volume Properties

• Accessible surface: 756.689
• Positive charged surface: 494.582
• Negative charged surface: 262.107
• Volume: 504.375
• Hydrophobic surface: 450.005
• Hydrophilic surface: 306.684

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: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0