SIAL-ZINC04536932

MMsINC code: MMs03919447

• Type: Neutral
• Formula: C₂₂H₂₁N₄O₈S₂-
• SMILES: S1C2N(C(=O)C2NC(=O)C(S(O)(=O)=O)c2ccccc2)C(C(O)=O)=C(C1)CN1C=CC(=C[CH-]1)C(=O)N
• InChI: InChI=1/C22H21N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H2,23,27)(H,24,28)(H,30,31)(H,32,33,34)/q-1/t15-,17+,21+/m0/s1

Potential Energy
Epot(MMFF94)=197.431 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 533.562 g/mol
• logS: -4.46004
• SlogP: -0.71331
• Reactive groups: 0

Topological Properties

• Globularity: 0.0317625
• Sterimol/B1: 3.20664
• Sterimol/B2: 4.07943
• Sterimol/B3: 4.19464
• Sterimol/B4: 6.37926
• Sterimol/L: 21.6876

Surface and Volume Properties

• Accessible surface: 751.785
• Positive charged surface: 364.992
• Negative charged surface: 361.495
• Volume: 434.875
• Hydrophobic surface: 321
• Hydrophilic surface: 430.785

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 1
• 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