PUBCHEM-ZINC03875297

MMsINC code: MMs03082925

• Type: Neutral
• Formula: C₁₇H₁₁N₃O₁₄S₃
• SMILES: S(O)(=O)(=O)c1c2c(cc(S(O)(=O)=O)c1)c(S(O)(=O)=O)ccc2NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
• InChI: InChI=1/C17H11N3O14S3/c21-17(8-3-9(19(22)23)5-10(4-8)20(24)25)18-13-1-2-14(36(29,30)31)12-6-11(35(26,27)28)7-15(16(12)13)37(32,33)34/h1-7H,(H,18,21)(H,26,27,28)(H,29,30,31)(H,32,33,34)

Potential Energy
Epot(MMFF94)=147.208 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 577.48 g/mol
• logS: -6.96342
• SlogP: -0.0485
• Reactive groups: 0

Topological Properties

• Globularity: 0.0640366
• Sterimol/B1: 3.16653
• Sterimol/B2: 3.56937
• Sterimol/B3: 4.85136
• Sterimol/B4: 8.2831
• Sterimol/L: 17.3448

Surface and Volume Properties

• Accessible surface: 669.555
• Positive charged surface: 195.435
• Negative charged surface: 464.588
• Volume: 385.75
• Hydrophobic surface: 185.783
• Hydrophilic surface: 483.772

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 10
• 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