CHEMSTAR-ZINC04016738

MMsINC code: MMs01087689

• Type: Neutral
• Formula: C₁₅H₁₆N₄O₁₀S₂
• SMILES: S(=O)(=O)(N)c1cc([N+](=O)[O-])c(OCCCOc2ccc(S(=O)(=O)N)cc2[N+](=O)[O-])cc1
• InChI: InChI=1/C15H16N4O10S2/c16-30(24,25)10-2-4-14(12(8-10)18(20)21)28-6-1-7-29-15-5-3-11(31(17,26)27)9-13(15)19(22)23/h2-5,8-9H,1,6-7H2,(H2,16,24,25)(H2,17,26,27)

Potential Energy
Epot(MMFF94)=63.1352 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 476.443 g/mol
• logS: -5.51543
• SlogP: 0.6457
• Reactive groups: 0

Topological Properties

• Globularity: 0.0171294
• Sterimol/B1: 2.92009
• Sterimol/B2: 3.18254
• Sterimol/B3: 3.42688
• Sterimol/B4: 6.7073
• Sterimol/L: 20.7222

Surface and Volume Properties

• Accessible surface: 686.598
• Positive charged surface: 311.792
• Negative charged surface: 374.805
• Volume: 355.625
• Hydrophobic surface: 270.492
• Hydrophilic surface: 416.106

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 1
• Oprea's lead like rule: 0