NANOSIN-ZINC04256509

MMsINC code: MMs02204681

• Type: Neutral
• Formula: C₁₆H₁₀N₂O₁₄S₄
• SMILES: S(O)(=O)(=O)c1c2c(N\C(=C\3/Nc4c(cc(S(O)(=O)=O)cc4S(O)(=O)=O)C/3=O)\C2=O)cc(S(O)(=O)=O)c1
• InChI: InChI=1/C16H10N2O14S4/c19-15-7-1-5(33(21,22)23)4-10(36(30,31)32)12(7)18-13(15)14-16(20)11-8(17-14)2-6(34(24,25)26)3-9(11)35(27,28)29/h1-4,17-18H,(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)/b14-13+

Potential Energy
Epot(MMFF94)=76.6623 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 582.52 g/mol
• logS: -4.51684
• SlogP: -2.4612
• Reactive groups: 1

Topological Properties

• Globularity: 0.0159127
• Sterimol/B1: 3.00878
• Sterimol/B2: 3.17406
• Sterimol/B3: 3.32767
• Sterimol/B4: 7.29158
• Sterimol/L: 19.1693

Surface and Volume Properties

• Accessible surface: 702.064
• Positive charged surface: 261.856
• Negative charged surface: 440.208
• Volume: 379.875
• Hydrophobic surface: 153.298
• Hydrophilic surface: 548.766

Pharmacophoric Properties

• Hydrogen bond donors: 14
• Hydrogen bond acceptors: 14
• 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: 3
• Oprea's lead like rule: 0