IBS-ZINC02262237

MMsINC code: MMs01817907

• Type: Neutral
• Formula: C₁₈H₂₁N₂O₇P₂S+
• SMILES: s1cc([n+](CCC(P(O)(O)=O)(P(O)(O)=O)O)c1Nc1ccccc1)-c1ccccc1
• InChI: InChI=1/C18H20N2O7P2S/c21-18(28(22,23)24,29(25,26)27)11-12-20-16(14-7-3-1-4-8-14)13-30-17(20)19-15-9-5-2-6-10-15/h1-10,13,21H,11-12H2,(H4,22,23,24,25,26,27)/p+1

Potential Energy
Epot(MMFF94)=84.6291 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 471.387 g/mol
• logS: -3.51348
• SlogP: 0.9638
• Reactive groups: 0

Topological Properties

• Globularity: 0.126629
• Sterimol/B1: 3.55344
• Sterimol/B2: 4.30392
• Sterimol/B3: 4.58543
• Sterimol/B4: 9.00618
• Sterimol/L: 16.2308

Surface and Volume Properties

• Accessible surface: 636.799
• Positive charged surface: 303.255
• Negative charged surface: 333.545
• Volume: 384.75
• Hydrophobic surface: 396.409
• Hydrophilic surface: 240.39

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 2
• 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