NCID-ZINC05208272

MMsINC code: MMs02448946

• Type: Neutral
• Formula: C₂₄H₂₃N₇O₈S₂
• SMILES: S(Cc1ccc([N+](=O)[O-])cc1)c1nc(nc2n(C3OC(CO)C(O)C3O)c(SCc3ccc([N+](=O)[O-])cc3)nc12)N
• InChI: InChI=1/C24H23N7O8S2/c25-23-27-20-17(21(28-23)40-10-12-1-5-14(6-2-12)30(35)36)26-24(29(20)22-19(34)18(33)16(9-32)39-22)41-11-13-3-7-15(8-4-13)31(37)38/h1-8,16,18-19,22,32-34H,9-11H2,(H2,25,27,28)/t16-,18+,19+,22-/m0/s1

Potential Energy
Epot(MMFF94)=143.668 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 601.621 g/mol
• logS: -9.32522
• SlogP: 3.0493
• Reactive groups: 0

Topological Properties

• Globularity: 0.0625164
• Sterimol/B1: 3.02154
• Sterimol/B2: 5.4439
• Sterimol/B3: 7.7557
• Sterimol/B4: 7.77651
• Sterimol/L: 19.6479

Surface and Volume Properties

• Accessible surface: 881.777
• Positive charged surface: 499.617
• Negative charged surface: 382.16
• Volume: 492.375
• Hydrophobic surface: 431.585
• Hydrophilic surface: 450.192

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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